N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanamide

• ChemBase编号: 226851
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)C(CC1=O)(c1ccccc1)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCN1C(=O)CC(C1=O)(C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O3/c1-24(19-9-3-2-4-10-19)16-22(29)27(23(24)30)15-12-21(28)25-17-18-8-7-14-26-13-6-5-11-20(18)26/h2-4,9-10,18,20H,5-8,11-17H2,1H3,(H,25,28)/t18-,20+,24?/m0/s1
• InChIKey: WDAYFDBHKRSCJO-KMDCXYLXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl)propanamide

登记号

• PubChem SID: 164282761
• PubChem CID: 71753999

理论计算性质

• Acid pKa: 15.806312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3393914
• LogD (pH = 7.4): -0.01980733
• Log P: 2.0338354
• 摩尔折射率: 115.834 cm^3
• 极化性: 45.305317 Å^3
• 极化表面积: 69.72 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