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

• ChemBase编号: 761629
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: [C@]12(CN(C(=O)c3cc(sc3)CCC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3S/c1-3-4-14-7-12(9-23-14)15(20)19-8-13-5-6-18(2)10-17(13,11-19)16(21)22/h7,9,13H,3-6,8,10-11H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: PEXPIBSNTYQORW-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5911837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48642904
• LogD (pH = 7.4): -0.4878471
• Log P: -0.48357314
• 摩尔折射率: 90.5863 cm^3
• 极化性: 34.47023 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4