5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 724662
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2oc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)18(24)17-7-6-16(26-17)13-22-11-9-20(14-22)8-3-10-23(19(20)25)12-15-4-5-15/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: HICAGTYJBLFUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9626316
• LogD (pH = 7.4): -0.21410324
• Log P: 0.9253691
• 摩尔折射率: 100.2958 cm^3
• 极化性: 38.221943 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5