2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 337580
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)NC2CCN(Cc3ncccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H29N3O3/c25-19-14-18(21(27-19)9-3-1-4-10-21)20(26)23-16-7-12-24(13-8-16)15-17-6-2-5-11-22-17/h2,5-6,11,16,18H,1,3-4,7-10,12-15H2,(H,23,26)
• InChIKey: RIZVOSLSDWVVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.365889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41067502
• LogD (pH = 7.4): 1.0736884
• Log P: 1.2830547
• 摩尔折射率: 101.4013 cm^3
• 极化性: 40.2127 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.97
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4