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

• ChemBase编号: 732953
• 分子式: C16H30N2O3S
• 平均质量: 330.486
• 单一同位素质量: 330.19771383
• SMILES: N1(C(=O)CSC)CCC2(C(CN(CC2)CCOC)CO)CC1
• Canonical SMILES: COCCN1CCC2(C(C1)CO)CCN(CC2)C(=O)CSC
• InChI: InChI=1S/C16H30N2O3S/c1-21-10-9-17-6-3-16(14(11-17)12-19)4-7-18(8-5-16)15(20)13-22-2/h14,19H,3-13H2,1-2H3
• InChIKey: CRSGLNIDYJIDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.673413
• LogD (pH = 7.4): -2.2131803
• Log P: -0.36595008
• 摩尔折射率: 91.7751 cm^3
• 极化性: 35.862255 Å^3
• 极化表面积: 53.01 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: -0.08
• LOG S: -2.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6