(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 748638
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnccc1)CN(C2)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-14-4-5-17(25-14)11-22-10-16-9-21(8-15-3-2-6-20-7-15)12-19(16,13-22)18(23)24/h2-7,16H,8-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: PBVCVAHPFVTEAH-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.264679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4036224
• LogD (pH = 7.4): -0.80232334
• Log P: -0.5253703
• 摩尔折射率: 98.6722 cm^3
• 极化性: 38.117977 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.81
• LOG S: -4.12
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5