2-cyclopropyl-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 575491
• 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(CCCC(=O)c1ccc(cc1)C)CCC2)C1CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C23H32N2O2/c1-18-5-7-19(8-6-18)21(26)4-2-14-24-15-3-12-23(16-24)13-11-22(27)25(17-23)20-9-10-20/h5-8,20H,2-4,9-17H2,1H3
• InChIKey: MBENZWKGIJRFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(4-methylphenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.486948
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04710687
• LogD (pH = 7.4): 1.7878051
• Log P: 2.9675026
• 摩尔折射率: 108.6047 cm^3
• 极化性: 42.161793 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6