2-(2-hydroxyethyl)-9-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827439
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1ccc(c2)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nc3c([nH]2)cc(cc3)C)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-15-2-3-16-17(12-15)22-18(21-16)13-23-8-6-20(7-9-23)5-4-19(26)24(14-20)10-11-25/h2-3,12,25H,4-11,13-14H2,1H3,(H,21,22)
• InChIKey: PUJGYIWPZMMFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.693233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.027585
• LogD (pH = 7.4): 0.61365134
• Log P: 0.98192996
• 摩尔折射率: 101.3338 cm^3
• 极化性: 40.401653 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4