2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 551089
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2oc(nn2)C2CC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H24N4O3/c21-9-8-20-6-1-4-16(15(20)22)5-7-19(11-16)10-13-17-18-14(23-13)12-2-3-12/h12,21H,1-11H2
• InChIKey: XQPPWRSKXDHZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.074471
• LogD (pH = 7.4): -1.361346
• Log P: -0.86608326
• 摩尔折射率: 85.5984 cm^3
• 极化性: 32.3776 Å^3
• 极化表面积: 82.7 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: 1
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5