methyl 5-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)furan-2-carboxylate

• ChemBase编号: 461892
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(C(=O)OC)cc1)CCC2)C1CC1
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H26N2O4/c1-24-18(23)16-6-5-15(25-16)11-20-10-2-8-19(12-20)9-7-17(22)21(13-19)14-3-4-14/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: FGPYPCXQIWSPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)furan-2-carboxylate
• 别名: methyl 5-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95034146
• LogD (pH = 7.4): 0.7968606
• Log P: 1.4043827
• 摩尔折射率: 93.1137 cm^3
• 极化性: 36.14125 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5