(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase编号: 226984
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CC(C)C
• Canonical SMILES: CC(C[C@H](N1Cc2c(C1=O)cccc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C24H35N3O2/c1-17(2)14-22(27-16-19-8-3-4-10-20(19)24(27)29)23(28)25-15-18-9-7-13-26-12-6-5-11-21(18)26/h3-4,8,10,17-18,21-22H,5-7,9,11-16H2,1-2H3,(H,25,28)/t18-,21+,22-/m0/s1
• InChIKey: YTTCIZVZZGMEQV-BWAGFHJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC传统名: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

登记号

• PubChem SID: 164282894
• PubChem CID: 71754126

理论计算性质

• Acid pKa: 15.074867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.194073
• LogD (pH = 7.4): 1.1255112
• Log P: 3.1791534
• 摩尔折射率: 116.4379 cm^3
• 极化性: 45.01082 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 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