(3aR,6aR)-2-[(5-ethylpyridin-2-yl)methyl]-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 644606
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: [C@]12([C@@H](CN(C1)Cc1ncc(cc1)CC)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2[C@](C1)(CN(C2)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C20H25N3O2S/c1-2-15-3-4-18(21-7-15)11-23-10-17-9-22(8-16-5-6-26-12-16)13-20(17,14-23)19(24)25/h3-7,12,17H,2,8-11,13-14H2,1H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: GYANNZIOGBEONV-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0721402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4477534
• LogD (pH = 7.4): -0.3111022
• Log P: -0.25914887
• 摩尔折射率: 102.9518 cm^3
• 极化性: 39.957916 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6