2-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 441851
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C18H26N4O2S/c1-3-8-20-9-4-5-18(16(20)24)6-10-21(12-18)15(23)14-13(2)22-11-7-19-17(22)25-14/h3-12H2,1-2H3
• InChIKey: AVLBKIYEJXRUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55323946
• LogD (pH = 7.4): 0.6371025
• Log P: 0.6382845
• 摩尔折射率: 101.7431 cm^3
• 极化性: 38.129257 Å^3
• 极化表面积: 56.22 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: 0.59
• LOG S: -2.35
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3