(4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 864830
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O/c1-23-13-10-22-19(23)15-24-11-8-18-16(14-24)5-6-20(26)25(18)12-7-17-4-2-3-9-21-17/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3/t16-,18+/m0/s1
• InChIKey: NFRSNPHDSYTUNC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1-methylimidazol-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3417864
• LogD (pH = 7.4): 0.16738018
• Log P: 0.4435657
• 摩尔折射率: 100.7745 cm^3
• 极化性: 39.130043 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5