9-[4-(4-tert-butylphenyl)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690498
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCc1ccc(C(C)(C)C)cc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)CCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H36N2O2/c1-23(2,3)20-10-8-19(9-11-20)6-5-7-22(28)26-16-14-24(15-17-26)13-12-21(27)25(4)18-24/h8-11H,5-7,12-18H2,1-4H3
• InChIKey: CHBNJJZNBJPNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(4-tert-butylphenyl)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(4-tert-butylphenyl)butanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(4-tert-butylphenyl)butanoyl]-2-methyl-2,9-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): 3.5701404
• LogD (pH = 7.4): 3.5701406
• Log P: 3.5701406
• 摩尔折射率: 114.0112 cm^3
• 极化性: 44.359722 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: 4.24
• LOG S: -5.62
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5