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

• ChemBase编号: 699226
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(c2c(nc1N)CCC1(C2)CCNCC1)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccco1)CC1(CC2)CCNCC1
• InChI: InChI=1S/C18H20N4O/c19-11-13-16(15-2-1-9-23-15)12-10-18(5-7-21-8-6-18)4-3-14(12)22-17(13)20/h1-2,9,21H,3-8,10H2,(H2,20,22)
• InChIKey: AFNKNXHGKZGCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.374842
• LogD (pH = 7.4): -0.8992494
• Log P: 1.8579654
• 摩尔折射率: 89.476 cm^3
• 极化性: 34.877106 Å^3
• 极化表面积: 87.87 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: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -4.28
• 极化表面积: 87.87 Å^2
• 可自由旋转的化学键: 1