N-[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 372814
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2/c1-3-20-23-10-17(11-24-20)22(28)26-12-18(15-6-4-14(2)5-7-15)19(13-26)25-21(27)16-8-9-16/h4-7,10-11,16,18-19H,3,8-9,12-13H2,1-2H3,(H,25,27)/t18-,19+/m0/s1
• InChIKey: UCEMLWZYSRAIPS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(2-ethylpyrimidine-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.017431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3447986
• LogD (pH = 7.4): 2.3448107
• Log P: 2.344811
• 摩尔折射率: 107.7574 cm^3
• 极化性: 40.826427 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5