2-cyclopropyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 754726
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H31N3O2/c27-21-10-12-23(17-26(21)18-8-9-18)11-5-15-25(16-23)22(28)19-6-1-2-7-20(19)24-13-3-4-14-24/h1-2,6-7,18H,3-5,8-17H2
• InChIKey: HBOYJRIHHFXOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-pyrrolidin-1-ylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2906156
• LogD (pH = 7.4): 2.2910888
• Log P: 2.291095
• 摩尔折射率: 111.1187 cm^3
• 极化性: 42.059177 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3