2-butyl-8-[2-(dimethylamino)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335187
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccccc2N(C)C)CCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-4-5-14-24-16-22(13-11-20(24)26)12-8-15-25(17-22)21(27)18-9-6-7-10-19(18)23(2)3/h6-7,9-10H,4-5,8,11-17H2,1-3H3
• InChIKey: SXWAOBKHSUCKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[2-(dimethylamino)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[2-(dimethylamino)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[2-(dimethylamino)benzoyl]-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): 2.7432964
• LogD (pH = 7.4): 2.7436278
• Log P: 2.7436318
• 摩尔折射率: 110.2401 cm^3
• 极化性: 41.67354 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5