3-[(3R,3'S,3'aS,6'aR)-6-chloro-7-methyl-2,4',6'-trioxo-5'-phenyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase编号: 208682
• 分子式: C23H21ClN4O4
• 平均质量: 452.89024
• 单一同位素质量: 452.12513285
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@@H](N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C23H21ClN4O4/c1-11-14(24)8-7-13-19(11)26-22(32)23(13)18-17(15(27-23)9-10-16(25)29)20(30)28(21(18)31)12-5-3-2-4-6-12/h2-8,15,17-18,27H,9-10H2,1H3,(H2,25,29)(H,26,32)/t15-,17+,18-,23-/m0/s1
• InChIKey: NUERXJZXHJNGLO-XITLKHQFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-6-chloro-7-methyl-2,4',6'-trioxo-5'-phenyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC传统名: 3-[(3R,3'S,3'aS,6'aR)-6-chloro-7-methyl-2,4',6'-trioxo-5'-phenyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

登记号

• PubChem SID: 164264592
• PubChem CID: 6573510

理论计算性质

• Acid pKa: 11.517803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7533074
• LogD (pH = 7.4): 0.96933997
• Log P: 1.5822433
• 摩尔折射率: 117.3288 cm^3
• 极化性: 45.04277 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 4
• 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