1-[1-(hydroxymethyl)-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 427330
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: N1(C(=O)Cc2scnc2)CC(C2(CC1)CCN(CC2)CCC(C)C)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCC(C)C)C(=O)Cc1cncs1
• InChI: InChI=1S/C20H33N3O2S/c1-16(2)3-7-22-8-4-20(5-9-22)6-10-23(13-17(20)14-24)19(25)11-18-12-21-15-26-18/h12,15-17,24H,3-11,13-14H2,1-2H3
• InChIKey: VVDWUIWEGJROJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(1,3-thiazol-5-yl)ethanone
• 别名: [9-(3-methylbutyl)-3-(1,3-thiazol-5-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0695496
• LogD (pH = 7.4): -0.75037813
• Log P: 1.3039409
• 摩尔折射率: 106.388 cm^3
• 极化性: 41.31298 Å^3
• 极化表面积: 56.67 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: 1.41
• LOG S: -3.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6