1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 394095
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c12=NCCn1c(CC(=O)N1CC3(N(CCC1)C)CCN(CC3)C)cs2
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H29N5OS/c1-20-9-4-18(5-10-20)14-22(8-3-7-21(18)2)16(24)12-15-13-25-17-19-6-11-23(15)17/h13H,3-12,14H2,1-2H3
• InChIKey: NJBAJZAEMYSFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 11-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.864528
• LogD (pH = 7.4): -2.6085713
• Log P: -0.5517107
• 摩尔折射率: 104.9373 cm^3
• 极化性: 39.940998 Å^3
• 极化表面积: 42.39 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.77
• 极化表面积: 42.39 Å^2
• 可自由旋转的化学键: 2