1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase编号: 361778
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)C(=O)N2C[C@@H]3[C@H](C2)CCN3C)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-24-12-10-17-14-25(15-20(17)24)23(28)22(27)21-19(16-7-3-2-4-8-16)13-18-9-5-6-11-26(18)21/h2-9,11,13,17,20H,10,12,14-15H2,1H3/t17-,20+/m0/s1
• InChIKey: JNALXRXHQBIZND-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• 别名: 2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxo-1-(2-phenylindolizin-3-yl)ethanone

理论计算性质

JChem

• 摩尔折射率: 110.2382 cm^3
• 极化性: 43.751137 Å^3
• 极化表面积: 45.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08364364
• LogD (pH = 7.4): 1.8009536
• Log P: 2.3072746

Provided by Chembridge

• 极化表面积: 45.03 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.72