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

• ChemBase编号: 339326
• 分子式: C23H29F2N3O4
• 平均质量: 449.4908664
• 单一同位素质量: 449.21261286
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C23H29F2N3O4/c24-19-5-1-4-18(22(19)25)23(31)28-13-17(32-15-16-7-8-16)12-27(21(30)14-28)11-3-10-26-9-2-6-20(26)29/h1,4-5,16-17H,2-3,6-15H2
• InChIKey: MVLGNKZJDIICKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.435444
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82938033
• LogD (pH = 7.4): 0.8293804
• Log P: 0.8293804
• 摩尔折射率: 113.8005 cm^3
• 极化性: 43.049572 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.7
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8