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

• ChemBase编号: 405645
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CSCC)CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: CCSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2S/c1-2-26-16-19(25)23-12-7-20(18(14-23)15-24)5-10-22(11-6-20)13-17-3-8-21-9-4-17/h3-4,8-9,18,24H,2,5-7,10-16H2,1H3
• InChIKey: ZIIXHJPZEXIHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: [3-[(ethylthio)acetyl]-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.531895
• LogD (pH = 7.4): -0.7841944
• Log P: 0.4408561
• 摩尔折射率: 107.9851 cm^3
• 极化性: 42.009895 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: 0.65
• LOG S: -1.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6