N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 712781
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1N(CC2(C1)CCNCC2)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc3c(c1)n(C)c(=O)n3C)CCNCC2
• InChI: InChI=1S/C20H29N5O2/c1-23-13-20(6-8-21-9-7-20)11-17(23)18(26)22-12-14-4-5-15-16(10-14)25(3)19(27)24(15)2/h4-5,10,17,21H,6-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: USJZOKSBPFHUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.218014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.6116447
• LogD (pH = 7.4): -3.3623047
• Log P: 0.29230487
• 摩尔折射率: 104.959 cm^3
• 极化性: 40.502003 Å^3
• 极化表面积: 67.92 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 71.3 Å^2
• 可自由旋转的化学键: 3