3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 680172
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)CN2C(=O)OC3(C2)CCNCC3)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C18H27N5O4/c1-12(2)15-20-16(27-21-15)13-4-3-9-23(13)14(24)10-22-11-18(26-17(22)25)5-7-19-8-6-18/h12-13,19H,3-11H2,1-2H3/t13-/m0/s1
• InChIKey: NPDJZNSMKUQHGG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.268738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7888834
• LogD (pH = 7.4): -1.7500498
• Log P: 0.52108026
• 摩尔折射率: 97.3279 cm^3
• 极化性: 37.388584 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: 0.6
• LOG S: -2.46
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4