(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 227130
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C23H33N3O2/c1-16(2)21(26-15-18-8-3-4-10-19(18)23(26)28)22(27)24-14-17-9-7-13-25-12-6-5-11-20(17)25/h3-4,8,10,16-17,20-21H,5-7,9,11-15H2,1-2H3,(H,24,27)/t17-,20+,21-/m0/s1
• InChIKey: MYALQMOYCATWOP-WMQCIHAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

登记号

• PubChem SID: 164283040
• PubChem CID: 71754267

理论计算性质

• Acid pKa: 15.061053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.560688
• LogD (pH = 7.4): 0.7588962
• Log P: 2.8125386
• 摩尔折射率: 111.7599 cm^3
• 极化性: 43.168564 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 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