{9-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 783076
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(n(cnc1)C)CN1CCC2(C(CN(Cc3ncsc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cncn1C)Cc1ncsc1
• InChI: InChI=1S/C19H29N5OS/c1-22-14-20-8-18(22)11-23-5-2-19(3-6-23)4-7-24(9-16(19)12-25)10-17-13-26-15-21-17/h8,13-16,25H,2-7,9-12H2,1H3
• InChIKey: DFMLSAXMKAMWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: 0.11

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.413726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9484496
• LogD (pH = 7.4): -1.2248143
• Log P: 0.054974522
• 摩尔折射率: 105.6206 cm^3
• 极化性: 40.587082 Å^3
• 极化表面积: 57.42 Å^2