1-[1-(hydroxymethyl)-9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 682667
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CSC)CC(C2(CC1)CCN(Cc1cc(O)ccc1)CC2)CO
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C20H30N2O3S/c1-26-15-19(25)22-10-7-20(17(13-22)14-23)5-8-21(9-6-20)12-16-3-2-4-18(24)11-16/h2-4,11,17,23-24H,5-10,12-15H2,1H3
• InChIKey: NITCIMUEIHKCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethanone
• 别名: 3-({7-(hydroxymethyl)-9-[(methylthio)acetyl]-3,9-diazaspiro[5.5]undec-3-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.531649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9475932
• LogD (pH = 7.4): -0.25854594
• Log P: 0.75721395
• 摩尔折射率: 107.3251 cm^3
• 极化性: 41.67181 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.87
• LOG S: -2.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5