2-(cyclopropylmethyl)-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770648
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cc(c(cc1)C)C)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O2/c1-17-4-5-20(12-18(17)2)13-22(27)24-11-3-9-23(15-24)10-8-21(26)25(16-23)14-19-6-7-19/h4-5,12,19H,3,6-11,13-16H2,1-2H3
• InChIKey: QRWOURKTGQGEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(3,4-dimethylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.099274
• LogD (pH = 7.4): 3.0992744
• Log P: 3.0992744
• 摩尔折射率: 108.0137 cm^3
• 极化性: 41.708748 Å^3
• 极化表面积: 40.62 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: 3.59
• LOG S: -4.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4