N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(3,4-dimethylphenyl)propanamide

• ChemBase编号: 362878
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2cc(c(cc2)C)C)C1)C(C)C)CC(=O)N
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H31N3O2/c1-13(2)17-10-23(12-19(21)24)11-18(17)22-20(25)8-7-16-6-5-14(3)15(4)9-16/h5-6,9,13,17-18H,7-8,10-12H2,1-4H3,(H2,21,24)(H,22,25)/t17-,18+/m1/s1
• InChIKey: YMLODOJGVTWGRC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(3,4-dimethylphenyl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-3-(3,4-dimethylphenyl)propanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-3-(3,4-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.796714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.556096
• LogD (pH = 7.4): 2.0970821
• Log P: 2.3479373
• 摩尔折射率: 100.8264 cm^3
• 极化性: 39.169064 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7