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

• ChemBase编号: 860257
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(=O)CSC)CC(C2(CC1)CCN(Cc1nccnc1C)CC2)CO
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1nccnc1C
• InChI: InChI=1S/C19H30N4O2S/c1-15-17(21-7-6-20-15)12-22-8-3-19(4-9-22)5-10-23(11-16(19)13-24)18(25)14-26-2/h6-7,16,24H,3-5,8-14H2,1-2H3
• InChIKey: LQTHZEJNUWYRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2877452
• LogD (pH = 7.4): -1.5231835
• Log P: -0.81700426
• 摩尔折射率: 105.0997 cm^3
• 极化性: 41.046963 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5