(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 822615
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cncnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cncnc1
• InChI: InChI=1S/C13H17N3O2/c17-13(18)12-7-16(6-11(12)10-1-2-10)5-9-3-14-8-15-4-9/h3-4,8,10-12H,1-2,5-7H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: MDIMHHJFERNQCO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9390779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3227072
• LogD (pH = 7.4): -2.330202
• Log P: -2.322267
• 摩尔折射率: 66.7109 cm^3
• 极化性: 25.71018 Å^3
• 极化表面积: 66.32 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: -0.29
• LOG S: -2.83
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4