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

• ChemBase编号: 629103
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)CN(CC(C1)OCC1CC1)Cc1nc2c(cc1)cccc2)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H34N4O3/c31-25-7-3-12-29(25)13-4-14-30-17-23(33-19-20-8-9-20)16-28(18-26(30)32)15-22-11-10-21-5-1-2-6-24(21)27-22/h1-2,5-6,10-11,20,23H,3-4,7-9,12-19H2
• InChIKey: MUUGZGRTOKYFFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 126.4377 cm^3
• 极化性: 50.69598 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7787335
• LogD (pH = 7.4): 1.4080539
• Log P: 1.4265074

Provided by Chembridge

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -0.81