(3aS,6aS)-2-ethyl-5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 631905
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)CC1CCN(CC1)CCOC)C(=O)O
• Canonical SMILES: COCCN1CCC(CC1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC)C(=O)O
• InChI: InChI=1S/C18H31N3O4/c1-3-21-13-18(17(23)24)12-20(11-15(18)16(21)22)10-14-4-6-19(7-5-14)8-9-25-2/h14-15H,3-13H2,1-2H3,(H,23,24)/t15-,18-/m0/s1
• InChIKey: VWDAEIILULSAPE-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-5-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3525405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.1547685
• LogD (pH = 7.4): -4.4391165
• Log P: -3.2230482
• 摩尔折射率: 95.3921 cm^3
• 极化性: 37.199364 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.49
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7