1-phenyl-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 314900
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C1(CC1)(C(=O)NCC1OC2(CCN(C(=O)c3ncccc3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC2(CC1)CCC(O2)CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c29-22(21-8-4-5-15-26-21)28-16-13-24(14-17-28)10-9-20(31-24)18-27-23(30)25(11-12-25)19-6-2-1-3-7-19/h1-8,15,20H,9-14,16-18H2,(H,27,30)
• InChIKey: XJUUJGMBRIUUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-phenyl-N-{[8-(pyridine-2-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-phenyl-N-{[8-(2-pyridinylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.209196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.281397
• LogD (pH = 7.4): 2.2814126
• Log P: 2.2814128
• 摩尔折射率: 117.366 cm^3
• 极化性: 45.517685 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5