N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 313524
• 分子式: C26H28ClN3O3
• 平均质量: 465.97182
• 单一同位素质量: 465.18191945
• SMILES: c1(oc(cc1)CN1CCC2(OC(CNC(=O)c3cnccc3)CC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccnc1
• InChI: InChI=1S/C26H28ClN3O3/c27-21-5-1-3-19(15-21)24-7-6-23(32-24)18-30-13-10-26(11-14-30)9-8-22(33-26)17-29-25(31)20-4-2-12-28-16-20/h1-7,12,15-16,22H,8-11,13-14,17-18H2,(H,29,31)
• InChIKey: VFINPSFSRJPKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-[(8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027466446
• LogD (pH = 7.4): 1.6868174
• Log P: 3.1550446
• 摩尔折射率: 128.2936 cm^3
• 极化性: 50.70985 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.91
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6