(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate

• ChemBase编号: 201915
• 分子式: C27H29NO4
• 平均质量: 431.52346
• 单一同位素质量: 431.20965841
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(CC(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H29NO4/c29-24(32-18-19-9-8-16-28-15-7-6-14-23(19)28)17-27(20-10-2-1-3-11-20)25(30)21-12-4-5-13-22(21)26(27)31/h1-5,10-13,19,23H,6-9,14-18H2/t19-,23+/m0/s1
• InChIKey: BMCUFBYPLYBZRH-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(1,3-dioxo-2-phenylinden-2-yl)acetate

登记号

• PubChem SID: 164257825
• PubChem CID: 6351659

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4651598
• LogD (pH = 7.4): 3.2386084
• Log P: 4.1462374
• 摩尔折射率: 122.7525 cm^3
• 极化性: 47.75041 Å^3
• 极化表面积: 63.68 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