1-[9-(cyclopropylmethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 575180
• 分子式: C17H30N2O2S
• 平均质量: 326.4973
• 单一同位素质量: 326.20279921
• SMILES: N1(C(=O)CSC)CCC2(C(CN(CC3CC3)CC2)CO)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CCN(CC2CO)CC1CC1
• InChI: InChI=1S/C17H30N2O2S/c1-22-13-16(21)19-8-5-17(6-9-19)4-7-18(10-14-2-3-14)11-15(17)12-20/h14-15,20H,2-13H2,1H3
• InChIKey: WKIIQALCCDPXEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0021658
• LogD (pH = 7.4): -2.127437
• Log P: 0.4616027
• 摩尔折射率: 92.6736 cm^3
• 极化性: 36.272427 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5