(3aS,7aR)-2-[3-(dimethylamino)benzoyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 772724
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@]12(CN(C(=O)c3cc(N(C)C)ccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(c1)N(C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-19(2)15-6-4-5-13(9-15)16(22)21-10-14-7-8-20(3)11-18(14,12-21)17(23)24/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: WFOFUUDAFZUROA-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[3-(dimethylamino)benzoyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[3-(dimethylamino)benzoyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[3-(dimethylamino)benzoyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6247501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7134191
• LogD (pH = 7.4): -1.6966109
• Log P: -1.6937865
• 摩尔折射率: 93.7278 cm^3
• 极化性: 35.153008 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.33
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3