1,9-dimethyl-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 822753
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H32N4O2/c1-23-14-11-22(10-9-20(23)27)17-26(16-15-24(22)2)21(28)18-7-3-4-8-19(18)25-12-5-6-13-25/h3-4,7-8H,5-6,9-17H2,1-2H3
• InChIKey: SAVMFIRSKWWPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(2-pyrrolidin-1-ylbenzoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0192571
• LogD (pH = 7.4): 0.6821386
• Log P: 1.1482365
• 摩尔折射率: 112.5603 cm^3
• 极化性: 42.47319 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.61
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2