1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 525181
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)CCn1nccc1)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)CCn1cccn1
• InChI: InChI=1S/C19H29N5O3/c25-17(4-11-24-10-3-7-20-24)22-12-5-19(27)6-13-23(15-16(19)14-22)18(26)21-8-1-2-9-21/h3,7,10,16,27H,1-2,4-6,8-9,11-15H2/t16-,19-/m1/s1
• InChIKey: AGJRWPZWQSILNS-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (4aR*,8aR*)-2-[3-(1H-pyrazol-1-yl)propanoyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3543919
• LogD (pH = 7.4): -1.3542582
• Log P: -1.3542564
• Molar Refractivity: 111.8647 cm^3
• Polarizability: 38.6465 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.37
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3