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

• ChemBase编号: 716309
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H30N2O4S/c1-26-17-7-4-6-16(19(17)27-2)14-22-11-5-9-21(20(22)25)10-12-23(15-21)18(24)8-13-28-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: KWWVCPIDELOSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-[3-(methylthio)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8362464
• LogD (pH = 7.4): 1.8362467
• Log P: 1.8362467
• 摩尔折射率: 111.4924 cm^3
• 极化性: 43.337517 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4