8-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 653129
• 分子式: C16H24ClN3O2S
• 平均质量: 357.89866
• 单一同位素质量: 357.1277757
• SMILES: n1c(sc(c1Cl)CN1CCC2(OCC(C2)O)CC1)N1CCCC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C16H24ClN3O2S/c17-14-13(23-15(18-14)20-5-1-2-6-20)10-19-7-3-16(4-8-19)9-12(21)11-22-16/h12,21H,1-11H2
• InChIKey: PIQBMDUTDGTNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15743484
• LogD (pH = 7.4): 1.4950922
• Log P: 1.8712426
• 摩尔折射率: 94.1262 cm^3
• 极化性: 35.847507 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3