4-(1,3-benzothiazol-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 664062
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc2c(s1)cccc2)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H26N4OS/c1-3-22-11-10-19(9-8-17(22)24)14-23(13-12-21(19)2)18-20-15-6-4-5-7-16(15)25-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: UKVXMPLWXWYUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzothiazol-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1,3-benzothiazol-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1,3-benzothiazol-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.01571938
• LogD (pH = 7.4): 1.789704
• Log P: 2.6257305
• 摩尔折射率: 101.4401 cm^3
• 极化性: 40.12471 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2