(3S,4S)-4-cyclopropyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 374370
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1ccccn1
• InChI: InChI=1S/C14H18N2O2/c17-14(18)13-9-16(8-12(13)10-4-5-10)7-11-3-1-2-6-15-11/h1-3,6,10,12-13H,4-5,7-9H2,(H,17,18)/t12-,13+/m0/s1
• InChIKey: CTPGYZMQACTIAP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3233042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5343795
• LogD (pH = 7.4): -1.5460463
• Log P: -1.5331142
• 摩尔折射率: 67.3675 cm^3
• 极化性: 26.58279 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.42
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4