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

• ChemBase编号: 592475
• 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)CN(Cc1cc(c(cc1)C)C)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H30N2O/c1-16-4-5-18(12-17(16)2)13-22-11-3-9-21(14-22)10-8-20(24)23(15-21)19-6-7-19/h4-5,12,19H,3,6-11,13-15H2,1-2H3
• InChIKey: PWSVAOORYPDCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(3,4-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(3,4-dimethylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(3,4-dimethylbenzyl)-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): 0.23744303
• LogD (pH = 7.4): 1.822167
• Log P: 3.4475007
• 摩尔折射率: 98.9024 cm^3
• 极化性: 38.35814 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: 3.37
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3