1,9-dimethyl-4-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 495021
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CC3(N(CC1)C)CCN(C(=O)CC3)C)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-22-17-5-4-16(12-18(17)23-15)13-20(28)26-11-10-25(3)21(14-26)7-6-19(27)24(2)9-8-21/h4-5,12H,6-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: CCFHHGSIPZBYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6771345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0274222
• LogD (pH = 7.4): -0.5746805
• Log P: 0.023883462
• 摩尔折射率: 107.9933 cm^3
• 极化性: 42.82757 Å^3
• 极化表面积: 72.54 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: 1.04
• LOG S: -2.88
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2