1-[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 625235
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CSc2ccncc2)CC(C2(CC1)CCN(CC2)CCC)CO
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)C(=O)CSc1ccncc1
• InChI: InChI=1S/C20H31N3O2S/c1-2-10-22-11-5-20(6-12-22)7-13-23(14-17(20)15-24)19(25)16-26-18-3-8-21-9-4-18/h3-4,8-9,17,24H,2,5-7,10-16H2,1H3
• InChIKey: XHRUMVHAELHMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: {9-propyl-3-[(pyridin-4-ylthio)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.776813
• LogD (pH = 7.4): -1.4244162
• Log P: 0.7205668
• 摩尔折射率: 107.7725 cm^3
• 极化性: 41.995388 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6