(4aS,8aR)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 837968
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@]12(C(=O)O)[C@H](NCCC2)CCN(C1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-24-16-7-5-15(6-8-16)4-2-12-21-13-9-17-19(14-21,18(22)23)10-3-11-20-17/h2,4-8,17,20H,3,9-14H2,1H3,(H,22,23)/b4-2+/t17-,19+/m1/s1
• InChIKey: RCGCEIZFPDHKJH-CSGFNCJESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8739893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4219737
• LogD (pH = 7.4): -0.750033
• Log P: -0.36897013
• 摩尔折射率: 94.8848 cm^3
• 极化性: 36.88037 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -6.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5