3-[(1,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 437266
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc2c(n1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(n2C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H21N5O2/c1-11-3-4-13-12(9-11)19-14(21(13)2)10-22-15(23)17(20-16(22)24)5-7-18-8-6-17/h3-4,9,18H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: REVUUPZURXVOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(1,5-dimethyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.57541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9610407
• LogD (pH = 7.4): -2.0590658
• Log P: 0.30137816
• 摩尔折射率: 88.927 cm^3
• 极化性: 35.384026 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.9
• LOG S: -3.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2