6-(cyclopropylmethoxy)-4-[2-(methylsulfanyl)benzoyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 348121
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: N1(C(=O)c2c(SC)cccc2)CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C24H33N3O4S/c1-32-21-7-3-2-6-20(21)24(30)27-15-19(31-17-18-9-10-18)14-26(23(29)16-27)13-5-12-25-11-4-8-22(25)28/h2-3,6-7,18-19H,4-5,8-17H2,1H3
• InChIKey: UIMYPCKSDJKRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[2-(methylsulfanyl)benzoyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[2-(methylsulfanyl)benzoyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[2-(methylthio)benzoyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.435482
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1721935
• LogD (pH = 7.4): 1.1721936
• Log P: 1.1721936
• 摩尔折射率: 126.1266 cm^3
• 极化性: 48.465126 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.69
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8