(4aS,8aR)-6-[(2-aminopyridin-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 535617
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nccc3)N)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C21H27N5O/c22-21-17(4-3-11-24-21)15-25-12-9-19-16(14-25)6-7-20(27)26(19)13-8-18-5-1-2-10-23-18/h1-5,10-11,16,19H,6-9,12-15H2,(H2,22,24)/t16-,19+/m0/s1
• InChIKey: LQHOJTLZKOKKRB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-aminopyridin-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-aminopyridin-3-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-aminopyridin-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0165508
• LogD (pH = 7.4): -0.15995592
• Log P: 0.81305236
• 摩尔折射率: 106.453 cm^3
• 极化性: 40.79587 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 0.95
• LOG S: -1.38
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5