(3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 820275
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@]12(CN(C(=O)c3sc4c(c3)CCCC4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cc2c(s1)CCCC2)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-19-7-6-13-9-20(11-18(13,10-19)17(22)23)16(21)15-8-12-4-2-3-5-14(12)24-15/h8,13H,2-7,9-11H2,1H3,(H,22,23)/t13-,18-/m0/s1
• InChIKey: ADRCCFGXZRLTSR-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6194634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30429947
• LogD (pH = 7.4): -0.30573937
• Log P: -0.30125102
• 摩尔折射率: 93.6094 cm^3
• 极化性: 35.51083 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2