2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 395806
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c21-12-17-11-16-5-1-2-6-18(16)22-19(17)24-9-10-26-15-20(25,14-24)13-23-7-3-4-8-23/h11,25H,1-10,13-15H2
• InChIKey: CPNXNMJBBUXXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.266843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1023144
• LogD (pH = 7.4): 0.45559892
• Log P: 2.1397164
• 摩尔折射率: 101.9099 cm^3
• 极化性: 38.686214 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.96
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3