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

• ChemBase编号: 402658
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c[nH]cc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H24N4O2/c25-19-5-4-16-14-23(20(26)15-6-10-21-13-15)11-8-18(16)24(19)12-7-17-3-1-2-9-22-17/h1-3,6,9-10,13,16,18,21H,4-5,7-8,11-12,14H2/t16-,18+/m0/s1
• InChIKey: IKHZWTKIRCKMFR-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6577003
• LogD (pH = 7.4): 0.7010885
• Log P: 0.701673
• 摩尔折射率: 98.6839 cm^3
• 极化性: 37.740925 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4