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

• ChemBase编号: 768821
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: N1(C(=O)CCSC)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O3S/c1-25-18-7-4-6-17(20(18)26-2)14-22-11-5-9-21(15-22)10-12-23(16-21)19(24)8-13-27-3/h4,6-7H,5,8-16H2,1-3H3
• InChIKey: LSFQBGCBFOXNIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.108382225
• LogD (pH = 7.4): 1.6624508
• Log P: 2.43212
• 摩尔折射率: 111.6611 cm^3
• 极化性: 43.639156 Å^3
• 极化表面积: 42.01 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: 2.73
• LOG S: -2.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4