1,9-dimethyl-4-(3-methyl-1-benzothiophene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 443930
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C20H27N3OS/c1-15-16-6-4-5-7-17(16)25-18(15)19(24)23-13-12-22(3)20(14-23)8-10-21(2)11-9-20/h4-7H,8-14H2,1-3H3
• InChIKey: IBIAELALTNXAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(3-methyl-1-benzothiophene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-(3-methyl-1-benzothiophene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(3-methyl-1-benzothien-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9484092
• LogD (pH = 7.4): 1.0265638
• Log P: 2.5908182
• 摩尔折射率: 104.486 cm^3
• 极化性: 41.123714 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1