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

• ChemBase编号: 209934
• 分子式: C29H24ClN3O5
• 平均质量: 529.97096
• 单一同位素质量: 529.14044856
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccccc2)C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C29H24ClN3O5/c1-15-21(30)13-12-20-25(15)31-28(37)29(20)24-23(22(32-29)14-17-6-4-3-5-7-17)26(35)33(27(24)36)18-8-10-19(11-9-18)38-16(2)34/h3-13,22-24,32H,14H2,1-2H3,(H,31,37)/t22-,23+,24-,29-/m0/s1
• InChIKey: PLVYGCLVPQZIFZ-MVPDCNEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265844
• PubChem CID: 6574266

理论计算性质

• Acid pKa: 11.513642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.565302
• LogD (pH = 7.4): 3.2974164
• Log P: 4.005924
• 摩尔折射率: 140.4676 cm^3
• 极化性: 54.134087 Å^3
• 极化表面积: 104.81 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