(4'R)-7',8'-dichloro-1,9'-dimethyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile

• ChemBase编号: 4893
• 分子式: C18H18Cl2N4O
• 平均质量: 377.26772
• 单一同位素质量: 376.08576658
• SMILES: C1CN(C)CCC21NC(=O)c1n(C)c3c(Cl)c(Cl)ccc3c1[C@H]2C#N
• Canonical SMILES: CN1CCC2(CC1)NC(=O)c1c([C@H]2C#N)c2ccc(c(c2n1C)Cl)Cl
• InChI: InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
• InChIKey: XGUIMGJMQKZRGM-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4'R)-7',8'-dichloro-1,9'-dimethyl-1'-oxo-1',2',4',9'-tetrahydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile
• IUPAC传统名: (4'R)-7',8'-dichloro-1,9'-dimethyl-1'-oxo-2',4'-dihydrospiro[piperidine-4,3'-pyrido[3,4-b]indole]-4'-carbonitrile
• 别名: (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

登记号

• PubChem SID: 160968325; 99443713
• PubChem CID: 24851688

理论计算性质

JChem

• Acid pKa: 11.740057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83672535
• LogD (pH = 7.4): 0.9313823
• Log P: 1.9251549
• 摩尔折射率: 99.2189 cm^3
• 极化性: 38.574905 Å^3
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -3.55
• 溶解度: 1.07e-01 g/l

详细说明

DrugBank - DB07242

Drug information: experimental