N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase编号: 224341
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)C(=O)NC[C@H]1C2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(C(=O)NC[C@@H]1CCCN2C1CCCC2)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H29N5O3/c1-24-17-9-8-15(12-18(17)25(2)21(24)29)23-20(28)19(27)22-13-14-6-5-11-26-10-4-3-7-16(14)26/h8-9,12,14,16H,3-7,10-11,13H2,1-2H3,(H,22,27)(H,23,28)/t14-,16?/m0/s1
• InChIKey: PAKRAJGTEFCNCF-LBAUFKAWSA-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)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC传统名: N-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

登记号

• PubChem SID: 164280251
• PubChem CID: 51052306

理论计算性质

• Acid pKa: 11.176377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0931628
• LogD (pH = 7.4): -0.7978033
• Log P: 1.1421678
• 摩尔折射率: 111.5859 cm^3
• 极化性: 42.03966 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds