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

• ChemBase编号: 736912
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c([nH]c2c1ccc(c2)C)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nc3c([nH]2)cc(cc3)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-3-4-17-18(13-16)23-19(22-17)14-24-10-7-21(8-11-24)6-5-20(27)25(15-21)9-2-12-26/h3-4,13,26H,2,5-12,14-15H2,1H3,(H,22,23)
• InChIKey: KMDMAWNMTBOKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-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: 11.693265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96762544
• LogD (pH = 7.4): 0.6736111
• Log P: 1.0418897
• 摩尔折射率: 106.1992 cm^3
• 极化性: 42.245052 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5