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

• ChemBase编号: 791279
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(CC1)C1CCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N2O/c1-17(2)19-9-7-18(8-10-19)15-23-13-4-11-22(21(23)25)12-14-24(16-22)20-5-3-6-20/h7-10,17,20H,3-6,11-16H2,1-2H3
• InChIKey: IPJZHLZIMKOWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.2166 cm^3
• 极化性: 40.28065 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5452235
• LogD (pH = 7.4): 1.275026
• Log P: 4.021694

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.98