1-[4-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 411141
• 分子式: C19H28F3N3O3
• 平均质量: 403.4391296
• 单一同位素质量: 403.20827643
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N2CCN(C(=O)C(F)(F)F)CCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N1CCCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O3/c20-19(21,22)18(28)24-10-5-9-23(12-13-24)17(27)15-8-4-11-25(15)16(26)14-6-2-1-3-7-14/h14-15H,1-13H2
• InChIKey: VLHBANMBRYZPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[4-(1-cyclohexanecarbonylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
• 别名: 1-{[1-(cyclohexylcarbonyl)pyrrolidin-2-yl]carbonyl}-4-(trifluoroacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5330143
• LogD (pH = 7.4): 1.5330149
• Log P: 1.5330149
• 摩尔折射率: 96.6449 cm^3
• 极化性: 36.58356 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2