(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 422819
• Molecular Formular: C18H29N5O3S
• Molecular Mass: 395.51956
• Monoisotopic Mass: 395.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3c4c(nc(n3)C)CCC4)C2)(CC1)O)N(C)C
• Canonical SMILES: Cc1nc(N2CC[C@@]3([C@H](C2)CN(CC3)S(=O)(=O)N(C)C)O)c2c(n1)CCC2
• InChI: InChI=1S/C18H29N5O3S/c1-13-19-16-6-4-5-15(16)17(20-13)22-9-7-18(24)8-10-23(12-14(18)11-22)27(25,26)21(2)3/h14,24H,4-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: SOIQMJBKXIPZDD-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383665
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.89411896
• LogD (pH = 7.4): 0.10042194
• Log P: 0.15449345
• Molar Refractivity: 105.2079 cm^3
• Polarizability: 40.554512 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -3.05
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 1