2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 327757
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H29N3O3/c1-2-10-23-11-5-8-21(20(23)27)9-12-24(14-21)19(26)16-13-15-6-3-4-7-17(15)22-18(16)25/h13H,2-12,14H2,1H3,(H,22,25)
• InChIKey: MIJAQPBPLXDRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 3-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0245506
• LogD (pH = 7.4): 1.0244479
• Log P: 1.0245531
• 摩尔折射率: 105.0446 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.0
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3