4-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzamide

• ChemBase编号: 789846
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ccc(C(=O)N)cc2)C)CC1)CC1CC1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H32N4O2/c1-24-12-13-25(14-17-4-6-19(7-5-17)21(23)28)16-22(24)9-8-20(27)26(11-10-22)15-18-2-3-18/h4-7,18H,2-3,8-16H2,1H3,(H2,23,28)
• InChIKey: IAVOQYBGOIMPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzamide
• IUPAC传统名: 4-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl]methyl}benzamide
• 别名: 4-{[9-(cyclopropylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.487334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2271597
• LogD (pH = 7.4): -0.5782355
• Log P: 0.9090171
• 摩尔折射率: 111.282 cm^3
• 极化性: 42.85421 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.6
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5