7-(cyclopropylmethyl)-2-[4-(2-methylpropyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 377167
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2ccc(cc2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C23H32N2O2/c1-17(2)14-18-6-8-20(9-7-18)21(26)25-13-11-23(16-25)10-3-12-24(22(23)27)15-19-4-5-19/h6-9,17,19H,3-5,10-16H2,1-2H3
• InChIKey: ZZAXHNMMUCAQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(2-methylpropyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(2-methylpropyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(4-isobutylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.693301
• LogD (pH = 7.4): 3.6933024
• Log P: 3.6933024
• 摩尔折射率: 108.2765 cm^3
• 极化性: 41.56793 Å^3
• 极化表面积: 40.62 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: 3.27
• LOG S: -4.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5