7-(cyclobutylmethyl)-2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 479572
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C1(C(C1C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H34N2O2/c1-19(2)16(20(19,3)4)17(24)23-12-10-21(14-23)9-6-11-22(18(21)25)13-15-7-5-8-15/h15-16H,5-14H2,1-4H3
• InChIKey: MGGJAEIXWOOBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.548044
• LogD (pH = 7.4): 2.5480473
• Log P: 2.5480475
• 摩尔折射率: 98.8618 cm^3
• 极化性: 38.90821 Å^3
• 极化表面积: 40.62 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: 3.39
• LOG S: -3.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3