2-cyclopentyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 791901
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCCC1
• InChI: InChI=1S/C21H30N2O/c1-17-6-4-7-18(14-17)15-22-12-5-10-21(20(22)24)11-13-23(16-21)19-8-2-3-9-19/h4,6-7,14,19H,2-3,5,8-13,15-16H2,1H3
• InChIKey: ZWZUJBMWWCRNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclopentyl-7-(3-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): 0.24198705
• LogD (pH = 7.4): 0.64951205
• Log P: 3.734675
• 摩尔折射率: 98.668 cm^3
• 极化性: 38.43727 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: 3.57
• LOG S: -3.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3