2-(cyclopropylmethyl)-9-[2-(dimethylamino)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 826573
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C22H31N3O2/c1-23(2)19-6-4-3-5-18(19)21(27)24-13-11-22(12-14-24)10-9-20(26)25(16-22)15-17-7-8-17/h3-6,17H,7-16H2,1-2H3
• InChIKey: KONOJFIAORNNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(dimethylamino)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(dimethylamino)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[2-(dimethylamino)benzoyl]-2,9-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): 2.0440667
• LogD (pH = 7.4): 2.0443985
• Log P: 2.0444026
• 摩尔折射率: 108.4625 cm^3
• 极化性: 40.945786 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.13
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4