(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 212336
• 分子式: C30H25ClN4O3
• 平均质量: 524.9975
• 单一同位素质量: 524.16151836
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C30H25ClN4O3/c31-21-11-6-10-20-26(21)33-29(38)30(20)25-24(23(34-30)15-18-16-32-22-12-5-4-9-19(18)22)27(36)35(28(25)37)14-13-17-7-2-1-3-8-17/h1-12,16,23-25,32,34H,13-15H2,(H,33,38)/t23?,24-,25+,30?/m1/s1
• InChIKey: YSEWFROULTYVQI-VSSSQIRHSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164268246
• PubChem CID: 16404399

理论计算性质

• Acid pKa: 11.540002
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8358239
• LogD (pH = 7.4): 3.5696747
• Log P: 4.3391795
• 摩尔折射率: 144.9705 cm^3
• 极化性: 56.81951 Å^3
• 极化表面积: 94.3 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