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

• ChemBase编号: 526668
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(c(nc3c2CC2(CC3)CCNCC2)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CC1(CC2)CCNCC1
• InChI: InChI=1S/C19H22N4O2/c20-10-14-17(16-2-1-12(11-24)25-16)13-9-19(5-7-22-8-6-19)4-3-15(13)23-18(14)21/h1-2,22,24H,3-9,11H2,(H2,21,23)
• InChIKey: CRSJAKDNSCKONI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74649
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2220738
• LogD (pH = 7.4): -1.7465954
• Log P: 1.0106167
• 摩尔折射率: 96.1694 cm^3
• 极化性: 37.32707 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.01
• LOG S: -3.5
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 2