3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(2,5-dimethoxyphenyl)propanamide

• ChemBase编号: 818864
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(NC(=O)CCN[C@H]2[C@H]3C[C@@H](C2)CC3)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCN[C@@H]1C[C@@H]2C[C@H]1CC2)OC
• InChI: InChI=1S/C18H26N2O3/c1-22-14-5-6-17(23-2)16(11-14)20-18(21)7-8-19-15-10-12-3-4-13(15)9-12/h5-6,11-13,15,19H,3-4,7-10H2,1-2H3,(H,20,21)/t12-,13+,15+/m0/s1
• InChIKey: DFHHIDSUSXNZTJ-GZBFAFLISA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(2,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-N-(2,5-dimethoxyphenyl)propanamide
• 别名: 3-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]-N-(2,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.206044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0402547
• LogD (pH = 7.4): -0.42429152
• Log P: 2.1840448
• 摩尔折射率: 90.3123 cm^3
• 极化性: 35.045494 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.4
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7