2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 621908
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nnc(o1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-17-18-14(22-12)10-19-8-6-16(7-9-19)5-4-15(21)20(11-16)13-2-3-13/h13H,2-11H2,1H3
• InChIKey: KZPDQJBOABCRQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2403095
• LogD (pH = 7.4): -0.7624092
• Log P: -0.5575786
• 摩尔折射率: 83.6673 cm^3
• 极化性: 31.720778 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.92
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3