(1'S,3R,3'S,7'aS)-6'',7''-dimethyl-1'-(3-propoxybenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase编号: 211558
• 分子式: C33H33N3O4
• 平均质量: 535.63282
• 单一同位素质量: 535.24710655
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1cc(OCCC)ccc1)CCC4)c1c(NC3=O)c(c(cc1)C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C33H33N3O4/c1-4-17-40-22-10-7-9-21(18-22)29(37)27-26-13-8-16-36(26)33(24-15-14-19(2)20(3)28(24)35-31(33)39)32(27)23-11-5-6-12-25(23)34-30(32)38/h5-7,9-12,14-15,18,26-27H,4,8,13,16-17H2,1-3H3,(H,34,38)(H,35,39)/t26-,27-,32+,33+/m0/s1
• InChIKey: CSMOWFKYSNVKIM-MRPYTORDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267468
• PubChem CID: 16403937

理论计算性质

• Acid pKa: 10.802179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1035655
• LogD (pH = 7.4): 4.841027
• Log P: 5.4238772
• 摩尔折射率: 155.9892 cm^3
• 极化性: 58.708435 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 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