(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 693401
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)N1CCOCC1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(26)17-13-23(12-16(17)15-2-1-3-20-10-15)11-14-8-21-19(22-9-14)24-4-6-27-7-5-24/h1-3,8-10,16-17H,4-7,11-13H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: RXSKDNHHCSRRNV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6288354
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1099372
• LogD (pH = 7.4): -2.126579
• Log P: -2.1068854
• 摩尔折射率: 100.7507 cm^3
• 极化性: 38.091774 Å^3
• 极化表面积: 91.68 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: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.56
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5