(3aR,6aS)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 738100
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(sc2c1cccc2)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c(C)sc2c1cccc2)C(=O)O
• InChI: InChI=1S/C17H18N2O3S/c1-10-12(11-4-2-3-5-14(11)23-10)6-19-7-13-15(20)18-8-17(13,9-19)16(21)22/h2-5,13H,6-9H2,1H3,(H,18,20)(H,21,22)/t13-,17+/m0/s1
• InChIKey: SDBLEQCYRSTEIF-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(2-methyl-1-benzothiophen-3-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(2-methyl-1-benzothien-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9251184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9297054
• LogD (pH = 7.4): -0.92083824
• Log P: -0.9207373
• 摩尔折射率: 87.4432 cm^3
• 极化性: 34.77567 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3