N,N,1-trimethyl-4-{[3-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 766841
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2cc(SC)ccc2)C)CC1)N(C)C
• Canonical SMILES: CSc1cccc(c1)CN1CCN(C2(C1)CCN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H32N4OS/c1-21(2)19(25)24-10-8-20(9-11-24)16-23(13-12-22(20)3)15-17-6-5-7-18(14-17)26-4/h5-7,14H,8-13,15-16H2,1-4H3
• InChIKey: RJCBXPKYXXMBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-4-{[3-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,N,1-trimethyl-4-{[3-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N,N,1-trimethyl-4-[3-(methylthio)benzyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3215086
• LogD (pH = 7.4): 0.3952835
• Log P: 1.6812551
• 摩尔折射率: 111.4917 cm^3
• 极化性: 43.09377 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.85
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3