7-[(3-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 330881
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O3/c1-3-17(22)21-11-9-19(14-21)8-5-10-20(18(19)23)13-15-6-4-7-16(12-15)24-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3
• InChIKey: DVKUSJWRVXBOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-propionyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6363102
• LogD (pH = 7.4): 1.6363106
• Log P: 1.6363106
• 摩尔折射率: 92.5749 cm^3
• 极化性: 35.904556 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2