2-cyclopropanecarbonyl-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 727396
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C)C1CC1
• InChI: InChI=1S/C22H30N2O2/c1-16(2)18-6-4-17(5-7-18)14-23-12-3-10-22(21(23)26)11-13-24(15-22)20(25)19-8-9-19/h4-7,16,19H,3,8-15H2,1-2H3
• InChIKey: NQJHLCLDIGGDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopropanecarbonyl-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylcarbonyl)-7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.13
• 极化表面积: 40.62 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1182508
• LogD (pH = 7.4): 3.1182513
• Log P: 3.1182513
• 摩尔折射率: 103.0748 cm^3
• 极化性: 39.941498 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4