(3aS,7aR)-5-methyl-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 852157
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: c1(c2c(cs1)OCCO2)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)c1scc2c1OCCO2)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-17-3-2-10-6-18(9-16(10,8-17)15(20)21)14(19)13-12-11(7-24-13)22-4-5-23-12/h7,10H,2-6,8-9H2,1H3,(H,20,21)/t10-,16-/m0/s1
• InChIKey: ZAEQSOMCCXMXMN-QFYYESIMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2230046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.374557
• LogD (pH = 7.4): -2.3792715
• Log P: -2.3734422
• 摩尔折射率: 87.1465 cm^3
• 极化性: 33.44803 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.14
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2