2-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 383058
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H25N3OS/c1-19-10-8-17(11-19)7-4-9-20(12-17)16(21)15-18-13-5-2-3-6-14(13)22-15/h2-12H2,1H3
• InChIKey: TVHCBQRHENAQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-methyl-7-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8283155
• LogD (pH = 7.4): 0.81264186
• Log P: 2.3139677
• 摩尔折射率: 89.3935 cm^3
• 极化性: 34.0858 Å^3
• 极化表面积: 36.44 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: 3.6
• LOG S: -4.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1