2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 826383
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(N2CC3(C(=O)N(CCC3)CCO)CC2)nc2c(cc1C#N)CCCC2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C20H26N4O2/c21-13-16-12-15-4-1-2-5-17(15)22-18(16)24-9-7-20(14-24)6-3-8-23(10-11-25)19(20)26/h12,25H,1-11,14H2
• InChIKey: KSRWCWZOTFBTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8961729
• LogD (pH = 7.4): 1.9020724
• Log P: 1.9021481
• 摩尔折射率: 100.3284 cm^3
• 极化性: 37.685787 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 3