8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 584113
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1nc(on1)C)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1noc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-15(17-6-4-3-5-7-17)12-24-14-20(26-19(24)25)8-10-23(11-9-20)13-18-21-16(2)27-22-18/h3-7,15H,8-14H2,1-2H3
• InChIKey: WYWHZGBDSRUAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8186125
• LogD (pH = 7.4): 2.357386
• Log P: 2.37122
• 摩尔折射率: 102.2739 cm^3
• 极化性: 39.038803 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.28
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5