N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}isoquinoline-3-carboxamide

• ChemBase编号: 336432
• 分子式: C26H26FN3O3
• 平均质量: 447.5013432
• 单一同位素质量: 447.19581993
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ncc4c(c3)cccc4)CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C26H26FN3O3/c27-21-7-5-18(6-8-21)25(32)30-13-11-26(12-14-30)10-9-22(33-26)17-29-24(31)23-15-19-3-1-2-4-20(19)16-28-23/h1-8,15-16,22H,9-14,17H2,(H,29,31)
• InChIKey: WQULHMIXBOVTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}isoquinoline-3-carboxamide
• IUPAC传统名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}isoquinoline-3-carboxamide
• 别名: N-{[8-(4-fluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.78627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7981288
• LogD (pH = 7.4): 2.798151
• Log P: 2.7981515
• 摩尔折射率: 122.7079 cm^3
• 极化性: 47.664585 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -7.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4