[9-(1-methyl-1H-1,3-benzodiazole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 607904
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(n1C)cccc2)C(=O)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-22-16-5-3-2-4-15(16)21-17(22)18(25)23-10-7-19(8-11-23)6-9-20-12-14(19)13-24/h2-5,14,20,24H,6-13H2,1H3
• InChIKey: MRKSPQMUOXOCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(1-methyl-1H-1,3-benzodiazole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(1-methyl-1,3-benzodiazole-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {9-[(1-methyl-1H-benzimidazol-2-yl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.414202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7913613
• LogD (pH = 7.4): -2.0644627
• Log P: 0.4260564
• 摩尔折射率: 96.9116 cm^3
• 极化性: 38.354107 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.24
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2