2-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 631863
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C21H23N3O4/c25-19(24-13-10-21(11-14-24)15-27-20(26)28-21)23-18-8-5-16(6-9-18)4-7-17-3-1-2-12-22-17/h1-3,5-6,8-9,12H,4,7,10-11,13-15H2,(H,23,25)
• InChIKey: FQMALHPBGLWHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.722661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3205564
• LogD (pH = 7.4): 2.6417184
• Log P: 2.648089
• 摩尔折射率: 103.5686 cm^3
• 极化性: 39.642258 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.07
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4