8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 503199
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)CCO)CCC1)C1CC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2nnc(o2)C2CC2)CCC1=O
• InChI: InChI=1S/C17H26N4O3/c22-9-8-21-12-17(6-4-15(21)23)5-1-7-20(11-17)10-14-18-19-16(24-14)13-2-3-13/h13,22H,1-12H2
• InChIKey: CYPJGMAJUYWRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2652218
• LogD (pH = 7.4): -0.91675353
• Log P: -0.7775415
• 摩尔折射率: 89.9936 cm^3
• 极化性: 34.20802 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: -0.31
• LOG S: -2.68
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5