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

• ChemBase编号: 625680
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: [C@@]12([C@H](CN(C1)Cc1sc(cc1)CN1CCCCC1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C18H27N3O2S/c22-17(23)18-12-19-8-14(18)9-21(13-18)11-16-5-4-15(24-16)10-20-6-2-1-3-7-20/h4-5,14,19H,1-3,6-13H2,(H,22,23)/t14-,18-/m0/s1
• InChIKey: LJLOWUCJEXJSRI-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.021018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9858294
• LogD (pH = 7.4): -2.734983
• Log P: -0.90620136
• 摩尔折射率: 96.3343 cm^3
• 极化性: 37.670177 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -4.3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5