6'-chloro-1-methyl-2'-propanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 217202
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)Cl)CCN1C(=O)CC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-3-19(27)26-11-10-14-15-12-13(23)8-9-17(15)24-20(14)22(26)16-6-4-5-7-18(16)25(2)21(22)28/h4-9,12,24H,3,10-11H2,1-2H3
• InChIKey: MLUXWFCUSVYHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-chloro-1-methyl-2'-propanoyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 6'-chloro-1-methyl-2'-propanoyl-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164273112
• PubChem CID: 16407304

理论计算性质

• Acid pKa: 14.771153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1815422
• LogD (pH = 7.4): 3.1815422
• Log P: 3.1815422
• 摩尔折射率: 108.5206 cm^3
• 极化性: 42.650654 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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