1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-4-yl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclobutylethan-1-one

• ChemBase编号: 817034
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [C@@H]12[C@@](CCN(C(=O)CC3CCC3)C1)(CCN(C2)c1ccncc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1ccncc1)O)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c23-18(12-15-2-1-3-15)22-11-7-19(24)6-10-21(13-16(19)14-22)17-4-8-20-9-5-17/h4-5,8-9,15-16,24H,1-3,6-7,10-14H2/t16-,19-/m0/s1
• InChIKey: RXLILUKNPIFYNI-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-4-yl)-decahydro-2,7-naphthyridin-2-yl]-2-cyclobutylethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-4-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-cyclobutylethanone
• 别名: (4aS*,8aS*)-2-(cyclobutylacetyl)-7-pyridin-4-yloctahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.387198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33681676
• LogD (pH = 7.4): -0.19341819
• Log P: 0.6462117
• 摩尔折射率: 93.3976 cm^3
• 极化性: 35.99171 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.9
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3