2'-amino-4'-(3,4-dihydroxyphenyl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile

• ChemBase编号: 347087
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c2c(nc1N)CCC1(C2)CCNCC1)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)O)O)CC1(CC2)CCNCC1
• InChI: InChI=1S/C20H22N4O2/c21-11-14-18(12-1-2-16(25)17(26)9-12)13-10-20(5-7-23-8-6-20)4-3-15(13)24-19(14)22/h1-2,9,23,25-26H,3-8,10H2,(H2,22,24)
• InChIKey: IKVVPJRYTGNFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-amino-4'-(3,4-dihydroxyphenyl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile
• IUPAC传统名: 2'-amino-4'-(3,4-dihydroxyphenyl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile
• 别名: 2'-amino-4'-(3,4-dihydroxyphenyl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.36553
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0062015
• LogD (pH = 7.4): 0.14660567
• Log P: 1.0267998
• 摩尔折射率: 101.0469 cm^3
• 极化性: 39.206646 Å^3
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 3.49
• LOG S: -3.41
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 1