4-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 540127
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(C(=O)N2CCN(C(=O)C3CC3)CCC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)N1CCCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N4O3/c25-18-12-17(14-24(18)13-15-4-6-21-7-5-15)20(27)23-9-1-8-22(10-11-23)19(26)16-2-3-16/h4-7,16-17H,1-3,8-14H2
• InChIKey: SGODGNOFBDZXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-cyclopropanecarbonyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0259054
• LogD (pH = 7.4): -0.91792077
• Log P: -0.9163012
• 摩尔折射率: 99.8977 cm^3
• 极化性: 38.523933 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.79
• LOG S: -1.24
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4