1-methyl-9-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 377520
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H23N5O2/c1-12-3-4-13-14(11-12)21-15(20-13)16(24)23-8-5-18(6-9-23)17(25)19-7-10-22(18)2/h3-4,11H,5-10H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: ZYUAHZMFBXXEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(5-methyl-1H-1,3-benzodiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(5-methyl-1H-benzimidazol-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.058098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81170267
• LogD (pH = 7.4): 0.33686647
• Log P: 0.4266078
• 摩尔折射率: 94.6841 cm^3
• 极化性: 37.104076 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.25
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1