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

• ChemBase编号: 603571
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c1-15-11-19(16(2)25(15)18-7-5-4-6-8-18)20(26)24-12-17-9-10-23(3)13-22(17,14-24)21(27)28/h4-8,11,17H,9-10,12-14H2,1-3H3,(H,27,28)/t17-,22-/m0/s1
• InChIKey: SEAKENSPPZYGIM-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4256878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44068715
• LogD (pH = 7.4): -0.4430843
• Log P: -0.43877068
• 摩尔折射率: 119.351 cm^3
• 极化性: 41.823837 Å^3
• 极化表面积: 65.78 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: 2.4
• LOG S: -4.03
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3