N-[(3R,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 354914
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]([C@@H](NC(=O)CCOC)C1)C(C)C)C
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H31N3O3/c1-12(2)15-9-22(11-17(15)21-18(23)6-7-25-5)10-16-14(4)19(24)13(3)8-20-16/h8,12,15,17H,6-7,9-11H2,1-5H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
• InChIKey: RIUGKDVSMGMKQN-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.833178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.017279
• LogD (pH = 7.4): 0.69057214
• Log P: 1.1726291
• 摩尔折射率: 100.0992 cm^3
• 极化性: 38.422817 Å^3
• 极化表面积: 70.67 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: 1.11
• LOG S: -2.7
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7