N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 492253
• 分子式: C24H27ClN4O3
• 平均质量: 454.94918
• 单一同位素质量: 454.17716842
• SMILES: n1(c(CN2CCC3(OC(CNC(=O)c4occc4)CC3)CC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C24H27ClN4O3/c25-18-5-6-22(26-15-18)29-11-1-3-19(29)17-28-12-9-24(10-13-28)8-7-20(32-24)16-27-23(30)21-4-2-14-31-21/h1-6,11,14-15,20H,7-10,12-13,16-17H2,(H,27,30)
• InChIKey: AUTNGTQMCMMHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]furan-2-carboxamide
• 别名: N-[(8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5222643
• LogD (pH = 7.4): 2.293209
• Log P: 3.0637953
• 摩尔折射率: 133.2233 cm^3
• 极化性: 47.11104 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.93
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6