propyl 1-methyl-4-[3-(methylsulfanyl)butyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 726222
• 分子式: C18H35N3O2S
• 平均质量: 357.5544
• 单一同位素质量: 357.24499838
• SMILES: C12(N(CCN(C2)CCC(SC)C)C)CCN(C(=O)OCCC)CC1
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)CN(CCC(SC)C)CCN2C
• InChI: InChI=1S/C18H35N3O2S/c1-5-14-23-17(22)21-10-7-18(8-11-21)15-20(13-12-19(18)3)9-6-16(2)24-4/h16H,5-15H2,1-4H3
• InChIKey: DDXAIFZFNGOFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 1-methyl-4-[3-(methylsulfanyl)butyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: propyl 1-methyl-4-[3-(methylsulfanyl)butyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: propyl 1-methyl-4-[3-(methylthio)butyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3409363
• LogD (pH = 7.4): -0.013765597
• Log P: 2.034413
• 摩尔折射率: 102.8516 cm^3
• 极化性: 40.438812 Å^3
• 极化表面积: 36.02 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: 2.38
• LOG S: -2.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7