(4aS,8aR)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 788759
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [C@@]12(C(=O)O)CN(Cc3c(c4c(o3)ccc(c4)C)C)CC[C@H]1NCCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-13-4-5-16-15(10-13)14(2)17(25-16)11-22-9-6-18-20(12-22,19(23)24)7-3-8-21-18/h4-5,10,18,21H,3,6-9,11-12H2,1-2H3,(H,23,24)/t18-,20+/m1/s1
• InChIKey: FKCBJZKLLNNKTO-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.348539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3243947
• LogD (pH = 7.4): -0.5570416
• Log P: 0.20385878
• 摩尔折射率: 96.904 cm^3
• 极化性: 38.75125 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -6.78
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3