(3S,4R)-1-[2-methyl-2-(morpholin-4-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 345825
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C(N2CCOCC2)(C)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H25N3O4/c1-18(2,21-7-9-25-10-8-21)17(24)20-11-14(15(12-20)16(22)23)13-3-5-19-6-4-13/h3-6,14-15H,7-12H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: LPZZOJPIJGIOMB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8431861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0534925
• LogD (pH = 7.4): -2.8765926
• Log P: -2.0847003
• 摩尔折射率: 92.0066 cm^3
• 极化性: 35.890472 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.04
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4