2-cyclopropyl-9-[(2,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827831
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)C)C)CC2)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C21H30N2O/c1-16-3-4-17(2)18(13-16)14-22-11-9-21(10-12-22)8-7-20(24)23(15-21)19-5-6-19/h3-4,13,19H,5-12,14-15H2,1-2H3
• InChIKey: FZCMWRZWDLIPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(2,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(2,5-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2,5-dimethylbenzyl)-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): -0.08124685
• LogD (pH = 7.4): 1.2393955
• Log P: 3.2915933
• 摩尔折射率: 99.0564 cm^3
• 极化性: 38.358147 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: 3.24
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3