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

• ChemBase编号: 470381
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1ccccn1)NCC1CCC2(O1)CCN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H27N3O3/c30-24(23-10-3-4-15-27-23)28-18-20-11-12-26(32-20)13-16-29(17-14-26)25(31)22-9-5-7-19-6-1-2-8-21(19)22/h1-10,15,20H,11-14,16-18H2,(H,28,30)
• InChIKey: UFJMVZIPZHEZCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.548863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.655432
• LogD (pH = 7.4): 2.6554492
• Log P: 2.6554494
• 摩尔折射率: 122.4915 cm^3
• 极化性: 48.011116 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: 2.71
• LOG S: -6.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4