(3aR,6aR)-2-cyclopropanecarbonyl-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 559119
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1cccnc1)C(=O)O)C1CC1
• InChI: InChI=1S/C17H21N3O3/c21-15(13-3-4-13)20-9-14-8-19(7-12-2-1-5-18-6-12)10-17(14,11-20)16(22)23/h1-2,5-6,13-14H,3-4,7-11H2,(H,22,23)/t14-,17-/m1/s1
• InChIKey: ITBRIGIQIORMKF-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.320628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7710104
• LogD (pH = 7.4): -2.7810779
• Log P: -2.7696857
• 摩尔折射率: 83.7838 cm^3
• 极化性: 32.615753 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.48
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4