3-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 600466
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C1(=O)N(Cc2n(C3CC3)ccn2)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1nccn1C1CC1)CCNCC2
• InChI: InChI=1S/C14H20N4O2/c19-13-17(10-14(20-13)3-5-15-6-4-14)9-12-16-7-8-18(12)11-1-2-11/h7-8,11,15H,1-6,9-10H2
• InChIKey: UYUDCMVHJIJHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(1-cyclopropylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9128344
• LogD (pH = 7.4): -2.4742792
• Log P: -0.19923295
• 摩尔折射率: 72.9622 cm^3
• 极化性: 28.589725 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3