8-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 373737
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CNC(=O)C2)C(C)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)15-4-5-17(23-3)16(10-15)12-21-8-6-19(7-9-21)11-18(22)20-13-19/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,20,22)
• InChIKey: FMVMPJXGKYIOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-isopropyl-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-isopropyl-2-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• Log P: 1.78
• LOG S: -3.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 92.9191 cm^3
• 极化性: 36.14053 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.219119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65798664
• LogD (pH = 7.4): 1.093071
• Log P: 2.2182791