(1'R,2S,2'S,7'aS)-2'-(4-chlorobenzoyl)-1,1'',2'',3,5',6',7',7'a-octahydro-2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione

• ChemBase编号: 194283
• 分子式: C29H21ClN2O4
• 平均质量: 496.94104
• 单一同位素质量: 496.11898484
• SMILES: [C@@]12(N3[C@H]([C@]4([C@@H]1C(=O)c1ccc(cc1)Cl)C(=O)Nc1c4cccc1)CCC3)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)[C@@H]1[C@@]2(C(=O)c3c(C2=O)cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C29H21ClN2O4/c30-17-13-11-16(12-14-17)23(33)24-28(20-8-3-4-9-21(20)31-27(28)36)22-10-5-15-32(22)29(24)25(34)18-6-1-2-7-19(18)26(29)35/h1-4,6-9,11-14,22,24H,5,10,15H2,(H,31,36)/t22-,24-,28+/m0/s1
• InChIKey: YBVJGPLYZAYZHT-SNUWEPMUSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,2'S,7'aS)-2'-(4-chlorobenzoyl)-1,1'',2'',3,5',6',7',7'a-octahydro-2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione
• IUPAC传统名: (1'R,2S,2'S,7'aS)-2'-(4-chlorobenzoyl)-5',6',7',7'a-tetrahydro-1''H,2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione

登记号

• PubChem SID: 164250193
• PubChem CID: 16398284

理论计算性质

• Acid pKa: 7.416673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0752454
• LogD (pH = 7.4): 4.0199275
• Log P: 4.411485
• 摩尔折射率: 135.9549 cm^3
• 极化性: 51.61147 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2
• 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