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

• ChemBase编号: 854852
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H30N4O/c1-3-4-22-24-11-17(12-25-22)13-27-14-20(18-7-5-16(2)6-8-18)21(15-27)26-23(28)19-9-10-19/h5-8,11-12,19-21H,3-4,9-10,13-15H2,1-2H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: BQRCEDDRPBCBBI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.25778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2395399
• LogD (pH = 7.4): 2.9569867
• Log P: 3.4481845
• 摩尔折射率: 112.0293 cm^3
• 极化性: 43.197647 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7