N-({8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 363709
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CCC2(OC(CNC(=O)c3occc3)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C24H27N3O4/c28-22-18(14-17-4-1-2-5-20(17)26-22)16-27-11-9-24(10-12-27)8-7-19(31-24)15-25-23(29)21-6-3-13-30-21/h1-6,13-14,19H,7-12,15-16H2,(H,25,29)(H,26,28)
• InChIKey: ZLOIREJYOHGBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2-oxo-1H-quinolin-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-({8-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.420876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0228403
• LogD (pH = 7.4): 0.7480925
• Log P: 1.7074715
• 摩尔折射率: 119.1691 cm^3
• 极化性: 44.640556 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.96
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 5