3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 582219
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(=O)N(CC(=O)N2CC(C(=O)c3ccccc3)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C21H27N3O4/c25-18(14-24-15-21(28-20(24)27)8-10-22-11-9-21)23-12-4-7-17(13-23)19(26)16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2
• InChIKey: MTFSWFVFLVUGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.3895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.663142
• LogD (pH = 7.4): -1.7255555
• Log P: 0.5340069
• 摩尔折射率: 103.7051 cm^3
• 极化性: 40.479282 Å^3
• 极化表面积: 78.95 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: 1.4
• LOG S: -3.2
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4