(1R,2R,3R,4S)-N-cyclopropyl-3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 828126
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: [C@H]1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)[C@H](C(=O)NC2CC2)[C@H]2C=C[C@@H]1C2
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC1CC1)C2
• InChI: InChI=1S/C22H31N3O3/c1-2-24-13-22(12-17(24)26)7-9-25(10-8-22)21(28)19-15-4-3-14(11-15)18(19)20(27)23-16-5-6-16/h3-4,14-16,18-19H,2,5-13H2,1H3,(H,23,27)/t14-,15+,18+,19+/m0/s1
• InChIKey: JELNKUGRFGFPGT-OSGQAZFXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3R,4S)-N-cyclopropyl-3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,3R,4S)-N-cyclopropyl-3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,3R*,4S*)-N-cyclopropyl-3-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.611437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26378962
• LogD (pH = 7.4): -0.2637869
• Log P: -0.26378688
• 摩尔折射率: 106.7518 cm^3
• 极化性: 41.01139 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.41
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4