2-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 848200
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(c2nc3c([nH]2)ccc(c3)C)C(C)C)C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: CC(C(N1CC2(CCNCC2)CCC1=O)c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)19(20-23-16-5-4-15(3)12-17(16)24-20)25-13-21(7-6-18(25)26)8-10-22-11-9-21/h4-5,12,14,19,22H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: KSVQFEFRVCUCHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.665028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.71211445
• LogD (pH = 7.4): 0.2085198
• Log P: 2.6262622
• 摩尔折射率: 103.2363 cm^3
• 极化性: 41.64358 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.52
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3