(1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 200356
• 分子式: C35H36N2O3
• 平均质量: 532.67194
• 单一同位素质量: 532.27259302
• SMILES: [C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1ccc(cc1)CCCCC)C(=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
• InChI: InChI=1S/C35H36N2O3/c1-5-6-7-10-24-14-16-25(17-15-24)33(39)31-32(23(4)38)37-29-18-13-21(2)19-26(29)22(3)20-30(37)35(31)27-11-8-9-12-28(27)36-34(35)40/h8-9,11-20,30-32H,5-7,10H2,1-4H3,(H,36,40)/t30-,31+,32-,35-/m1/s1
• InChIKey: SDJJXVSVWNITGM-ZGHMXWQUSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC传统名: (1'S,2'S,3R,3'aR)-1'-acetyl-5',7'-dimethyl-2'-(4-pentylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164256266
• PubChem CID: 16399618

理论计算性质

• Acid pKa: 9.274135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.6944194
• LogD (pH = 7.4): 7.688773
• Log P: 7.694492
• 摩尔折射率: 161.5246 cm^3
• 极化性: 60.78576 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds