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

• ChemBase编号: 326140
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)N1CCOCC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(26)18-14-23(13-17(18)16-4-2-1-3-5-16)12-15-10-21-20(22-11-15)24-6-8-27-9-7-24/h1-5,10-11,17-18H,6-9,12-14H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: QDVQJNUASFYQSX-ZWKOTPCHSA-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.993688
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8884872
• LogD (pH = 7.4): -0.8960871
• Log P: -0.88796073
• 摩尔折射率: 102.9076 cm^3
• 极化性: 38.969112 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.13
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5