4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 371484
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C21H31N5O/c1-15-5-6-17-20(16(15)2)23-18(22-17)13-26-12-11-25(4)21(14-26)8-7-19(27)24(3)10-9-21/h5-6H,7-14H2,1-4H3,(H,22,23)
• InChIKey: XYSFPLMRKNTVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.074476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.690643
• LogD (pH = 7.4): 0.3510034
• Log P: 1.6640669
• 摩尔折射率: 108.5815 cm^3
• 极化性: 43.087524 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2