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

• ChemBase编号: 844133
• 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)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H25N3O3/c25-21(26)20-15-23(14-19(20)17-4-6-22-7-5-17)13-16-2-1-3-18(12-16)24-8-10-27-11-9-24/h1-7,12,19-20H,8-11,13-15H2,(H,25,26)/t19-,20+/m0/s1
• InChIKey: WUCMKPVXQGGHEU-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1577146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8975224
• LogD (pH = 7.4): -0.86290115
• Log P: -0.86248547
• 摩尔折射率: 104.1404 cm^3
• 极化性: 39.84656 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