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

• ChemBase编号: 665587
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@]12(CN(C(=O)C(Oc3ccccc3)(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(Oc1ccccc1)(C)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-18(2,25-15-7-5-4-6-8-15)16(22)21-11-14-9-10-20(3)12-19(14,13-21)17(23)24/h4-8,14H,9-13H2,1-3H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: RNHTUSIPZGEHGZ-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2686644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1366484
• LogD (pH = 7.4): -1.1397432
• Log P: -1.1353506
• 摩尔折射率: 93.798 cm^3
• 极化性: 36.751007 Å^3
• 极化表面积: 70.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.39
• 极化表面积: 70.08 Å^2