2-[3-(dimethylamino)propyl]-9-(2,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 818821
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(c1c(ccc(c1)C)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2cc(C)ccc2C)CCC1=O)C
• InChI: InChI=1S/C23H35N3O2/c1-18-6-7-19(2)20(16-18)22(28)25-14-10-23(11-15-25)9-8-21(27)26(17-23)13-5-12-24(3)4/h6-7,16H,5,8-15,17H2,1-4H3
• InChIKey: IECSWVSKCFTGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(2,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(2,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(2,5-dimethylbenzoyl)-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): -1.0624944
• LogD (pH = 7.4): 0.36894768
• Log P: 2.2612286
• 摩尔折射率: 115.0588 cm^3
• 极化性: 43.748524 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5