7-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 535622
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccccc1C)CC1CC1
• InChI: InChI=1S/C20H28N2O/c1-16-5-2-3-6-18(16)14-21-12-10-20(15-21)9-4-11-22(19(20)23)13-17-7-8-17/h2-3,5-6,17H,4,7-15H2,1H3
• InChIKey: DUXCJWLYHMZBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2-methylbenzyl)-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): -0.30114543
• LogD (pH = 7.4): 0.59290534
• Log P: 3.1605504
• 摩尔折射率: 94.1968 cm^3
• 极化性: 36.592617 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4