9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573015
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nc(cs1)CO)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H26N4O2S/c25-13-17-14-27-19(22-17)23-11-7-20(8-12-23)6-4-18(26)24(15-20)10-5-16-3-1-2-9-21-16/h1-3,9,14,25H,4-8,10-13,15H2
• InChIKey: UKIZKSTYZBKCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.990338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4040976
• LogD (pH = 7.4): 1.447696
• Log P: 1.4482832
• 摩尔折射率: 105.257 cm^3
• 极化性: 40.420776 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5