N-[(3S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 362464
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-12-17(9-21-13(2)22-12)20(26)24-10-18(19(11-24)23-14(3)25)15-5-7-16(27-4)8-6-15/h5-9,18-19H,10-11H2,1-4H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: FICWZBXURKWOHI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.039463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48522687
• LogD (pH = 7.4): 0.48547745
• Log P: 0.48548067
• 摩尔折射率: 101.7448 cm^3
• 极化性: 38.565968 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4