(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 826112
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@]12(CN(C(=O)c3c(c(OC)ccc3)OC)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-13-6-3-5-12(15(13)25-2)16(21)20-10-7-14-18(11-20,17(22)23)8-4-9-19-14/h3,5-6,14,19H,4,7-11H2,1-2H3,(H,22,23)/t14-,18+/m1/s1
• InChIKey: PYHOYMFNHSOOSO-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2,3-dimethoxybenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9008129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7383249
• LogD (pH = 7.4): -1.7379222
• Log P: -1.7376395
• 摩尔折射率: 91.3585 cm^3
• 极化性: 35.412987 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4