1-(4-{[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 656136
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: c1(scc(c1)CN1CC(C2(CC1)CCN(CC2)CCC)CO)C(=O)C
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H32N2O2S/c1-3-7-21-8-4-20(5-9-21)6-10-22(13-18(20)14-23)12-17-11-19(16(2)24)25-15-17/h11,15,18,23H,3-10,12-14H2,1-2H3
• InChIKey: XURKZOSICWCJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undecan-3-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[1-(hydroxymethyl)-9-propyl-3,9-diazaspiro[5.5]undec-3-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.794424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7182956
• LogD (pH = 7.4): -0.74592793
• Log P: 1.9148889
• 摩尔折射率: 105.1581 cm^3
• 极化性: 40.723 Å^3
• 极化表面积: 43.78 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: 1.65
• LOG S: -2.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6