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

• ChemBase编号: 820714
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C1(=O)N(CC(=O)N2CCC(Cc3nc(no3)C)CC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H27N5O4/c1-13-20-15(27-21-13)10-14-2-8-22(9-3-14)16(24)11-23-12-18(26-17(23)25)4-6-19-7-5-18/h14,19H,2-12H2,1H3
• InChIKey: YOVVPYTZJVWBBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7989702
• LogD (pH = 7.4): -2.7601361
• Log P: -0.4890061
• 摩尔折射率: 97.7126 cm^3
• 极化性: 37.316235 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.53
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4