N'-(2,5-dimethylphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanediamide

• ChemBase编号: 629122
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@H]1([C@@H](N2CCCC2)COC1)NC(=O)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-13-5-6-14(2)15(9-13)20-18(23)10-19(24)21-16-11-25-12-17(16)22-7-3-4-8-22/h5-6,9,16-17H,3-4,7-8,10-12H2,1-2H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
• InChIKey: RPBCOSCSLWEABO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]malonamide

理论计算性质

JChem

• Acid pKa: 13.064265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66063356
• LogD (pH = 7.4): 1.1096649
• Log P: 1.8722365
• 摩尔折射率: 98.0414 cm^3
• 极化性: 37.28888 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.92
• LOG S: -3.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5