3-(2-methylphenyl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 479032
• 分子式: C26H34N2O
• 平均质量: 390.56096
• 单一同位素质量: 390.26711372
• SMILES: N1(C(=O)CCc2c(C)cccc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C26H34N2O/c1-21-7-5-9-23(17-21)18-27-15-6-13-26(19-27)14-16-28(20-26)25(29)12-11-24-10-4-3-8-22(24)2/h3-5,7-10,17H,6,11-16,18-20H2,1-2H3
• InChIKey: YHLOEUYAKYSEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC传统名: 3-(2-methylphenyl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• 别名: 7-(3-methylbenzyl)-2-[3-(2-methylphenyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7756604
• LogD (pH = 7.4): 3.3510742
• Log P: 4.9950705
• 摩尔折射率: 121.0588 cm^3
• 极化性: 46.875328 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5