(1R,3S)-3-(2-aminoethoxy)-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 509319
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)c1nc(NC)c2c(n1)CCC2)O
• InChI: InChI=1S/C18H29N5O2/c1-20-16-12-3-2-4-13(12)21-17(22-16)23-8-5-18(6-9-23)14(24)11-15(18)25-10-7-19/h14-15,24H,2-11,19H2,1H3,(H,20,21,22)/t14-,15+/m1/s1
• InChIKey: JNFGJEQQYOJVEL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.0309315
• LogD (pH = 7.4): -1.7368009
• Log P: 0.51540416
• Molar Refractivity: 99.7145 cm^3
• Polarizability: 37.110226 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -2.66
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5