2-cyclopropyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 629383
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC2)C)c1ccccc1)C1CC1
• Canonical SMILES: CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H26N2O/c1-20-11-9-19(10-12-20)13-17(15-5-3-2-4-6-15)18(22)21(14-19)16-7-8-16/h2-6,16-17H,7-14H2,1H3
• InChIKey: ZTBZOZNWRJPJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-methyl-4-phenyl-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): -0.9773839
• LogD (pH = 7.4): 0.6219446
• Log P: 2.2170675
• 摩尔折射率: 89.0309 cm^3
• 极化性: 34.82697 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2