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

• ChemBase编号: 765820
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2c(ncnc2)C)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H24N4O2/c1-13-3-5-15(6-4-13)18-10-25(11-19(18)24-20(26)16-7-8-16)21(27)17-9-22-12-23-14(17)2/h3-6,9,12,16,18-19H,7-8,10-11H2,1-2H3,(H,24,26)/t18-,19+/m0/s1
• InChIKey: LFKSCNGSEGQDIL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.082918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3554856
• LogD (pH = 7.4): 1.3555076
• Log P: 1.3555079
• 摩尔折射率: 103.0976 cm^3
• 极化性: 38.986942 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.53
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4