3-methyl-1',2',3,4,5,10-hexahydro-2H-spiro[azepino[3,4-b]indole-1,3'-indole]-2'-one

• ChemBase编号: 182242
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCC(N2)C)C(=O)Nc2c1cccc2
• Canonical SMILES: CC1CCc2c(C3(N1)C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O/c1-12-10-11-14-13-6-2-4-8-16(13)21-18(14)20(23-12)15-7-3-5-9-17(15)22-19(20)24/h2-9,12,21,23H,10-11H2,1H3,(H,22,24)
• InChIKey: BMFCCEQNFFZBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1',2',3,4,5,10-hexahydro-2H-spiro[azepino[3,4-b]indole-1,3'-indole]-2'-one
• IUPAC传统名: 3-methyl-3,4,5,10-tetrahydro-1'H,2H-spiro[azepino[3,4-b]indole-1,3'-indole]-2'-one

登记号

• PubChem SID: 164238152
• PubChem CID: 3808950

理论计算性质

• Acid pKa: 12.296631
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.5997028
• LogD (pH = 7.4): 3.0643828
• Log P: 3.264097
• 摩尔折射率: 95.4269 cm^3
• 极化性: 37.395775 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds