(3S,4S)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 550728
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(N2CCOCC2)ccc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H25N3O3/c25-21(26)19-15-23(14-18(19)20-6-1-2-7-22-20)13-16-4-3-5-17(12-16)24-8-10-27-11-9-24/h1-7,12,18-19H,8-11,13-15H2,(H,25,26)/t18-,19-/m1/s1
• InChIKey: HQCGDWJOKHNMHW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{[3-(morpholin-4-yl)phenyl]methyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3-morpholin-4-ylbenzyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.29799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6552456
• LogD (pH = 7.4): -0.65548694
• Log P: -0.653711
• 摩尔折射率: 103.6655 cm^3
• 极化性: 39.847347 Å^3
• 极化表面积: 65.9 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: 0.71
• LOG S: -3.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5