1-(cyclopropylmethyl)-5-({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)azepan-2-one

• ChemBase编号: 452703
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC(NCc2ccc(C(=O)N3CCCC3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)CNC1CCC(=O)N(CC1)CC1CC1)N1CCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21-10-9-20(11-14-25(21)16-18-3-4-18)23-15-17-5-7-19(8-6-17)22(27)24-12-1-2-13-24/h5-8,18,20,23H,1-4,9-16H2
• InChIKey: BJBVLPGKKZPNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)azepan-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-({[4-(pyrrolidine-1-carbonyl)phenyl]methyl}amino)azepan-2-one
• 别名: 1-(cyclopropylmethyl)-5-{[4-(pyrrolidin-1-ylcarbonyl)benzyl]amino}azepan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5924872
• LogD (pH = 7.4): -0.6848846
• Log P: 1.6082305
• 摩尔折射率: 107.382 cm^3
• 极化性: 41.326576 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6