2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-[(1-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 587635
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: N1(C(=O)CSCC)CC(C2(CC1)CCN(Cc1n(cnc1)C)CC2)CO
• Canonical SMILES: CCSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cncn1C
• InChI: InChI=1S/C19H32N4O2S/c1-3-26-14-18(25)23-9-6-19(16(11-23)13-24)4-7-22(8-5-19)12-17-10-20-15-21(17)2/h10,15-16,24H,3-9,11-14H2,1-2H3
• InChIKey: IRRFEQRIIGFXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-[(1-methyl-1H-imidazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-[1-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: {3-[(ethylthio)acetyl]-9-[(1-methyl-1H-imidazol-5-yl)methyl]-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): -3.3064077
• LogD (pH = 7.4): -1.2266363
• Log P: -0.3162643
• 摩尔折射率: 107.871 cm^3
• 极化性: 41.491493 Å^3
• 极化表面积: 61.6 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: -0.29
• LOG S: -3.04
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6