5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

• ChemBase编号: 202148
• 分子式: C24H23N3O
• 平均质量: 369.45892
• 单一同位素质量: 369.18411237
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cccc3C(=CC2(C)C)C
• Canonical SMILES: CC1=CC(C)(C)N2c3c1cccc3C1(C2=O)NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O/c1-14-13-23(2,3)27-20-15(14)8-6-9-18(20)24(22(27)28)21-17(11-12-25-24)16-7-4-5-10-19(16)26-21/h4-10,13,25-26H,11-12H2,1-3H3
• InChIKey: CFVDATSREJFCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraen-3'-one
• IUPAC传统名: 5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

登记号

• PubChem SID: 164258058
• PubChem CID: 2960316

理论计算性质

• Acid pKa: 16.004854
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5150967
• LogD (pH = 7.4): 3.563838
• Log P: 3.6247087
• 摩尔折射率: 111.7352 cm^3
• 极化性: 43.88007 Å^3
• 极化表面积: 48.13 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: Derivatives & analogs of Natural Compounds