7-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 856566
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(n2c(=NCC2)sc1)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1csc3=NCCn13)COCC2
• InChI: InChI=1S/C14H19N3O2S/c18-12-1-2-14(3-6-19-10-14)9-16(12)7-11-8-20-13-15-4-5-17(11)13/h8H,1-7,9-10H2
• InChIKey: HLCVMWDAGRAMMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76484567
• LogD (pH = 7.4): -0.2296642
• Log P: -0.21586384
• 摩尔折射率: 79.7321 cm^3
• 极化性: 30.242666 Å^3
• 极化表面积: 45.14 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: -0.06
• LOG S: -2.29
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 2