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

• ChemBase编号: 663193
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)C)CCC2)C1CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H28N2O/c1-16-3-5-17(6-4-16)13-21-12-2-10-20(14-21)11-9-19(23)22(15-20)18-7-8-18/h3-6,18H,2,7-15H2,1H3
• InChIKey: YWJJKJJDHHSQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(4-methylbenzyl)-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): -0.22924173
• LogD (pH = 7.4): 1.3961363
• Log P: 2.9340794
• 摩尔折射率: 93.8612 cm^3
• 极化性: 36.592354 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3