4-[3-(pyrrolidin-1-yl)propyl]-N-(quinolin-6-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 334954
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C(=O)(N1CCN(CCCN2CCCC2)CCC1)Nc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCN1CCCC1)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H31N5O/c28-22(24-20-7-8-21-19(18-20)6-3-9-23-21)27-15-5-14-26(16-17-27)13-4-12-25-10-1-2-11-25/h3,6-9,18H,1-2,4-5,10-17H2,(H,24,28)
• InChIKey: WYGIISQXWNNCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyrrolidin-1-yl)propyl]-N-(quinolin-6-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[3-(pyrrolidin-1-yl)propyl]-N-(quinolin-6-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(3-pyrrolidin-1-ylpropyl)-N-quinolin-6-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.405623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9766757
• LogD (pH = 7.4): -0.65967965
• Log P: 1.8738985
• 摩尔折射率: 114.6534 cm^3
• 极化性: 44.83604 Å^3
• 极化表面积: 51.71 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: 2.6
• LOG S: -4.2
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5