N-cyclopropyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyridine-4-carboxamide

• ChemBase编号: 556929
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC2(CC1)CCCO2)NC1CC1
• InChI: InChI=1S/C17H23N3O2/c21-16(19-14-2-3-14)13-4-8-18-15(12-13)20-9-6-17(7-10-20)5-1-11-22-17/h4,8,12,14H,1-3,5-7,9-11H2,(H,19,21)
• InChIKey: RBUCCQKRCYHCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(1-oxa-8-azaspiro[4.5]dec-8-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2282765
• LogD (pH = 7.4): 1.2878884
• Log P: 1.288708
• 摩尔折射率: 85.7356 cm^3
• 极化性: 32.176483 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3