N-[(3R,4S)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 407574
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(N2C[C@@H]([C@H](C2)CCC)NC(=O)CCOC)c(c(cc(n1)C)C)C#N
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1CCC)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H28N4O2/c1-5-6-15-11-23(12-17(15)22-18(24)7-8-25-4)19-16(10-20)13(2)9-14(3)21-19/h9,15,17H,5-8,11-12H2,1-4H3,(H,22,24)/t15-,17-/m0/s1
• InChIKey: IBNWRNPLMFCCNL-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-[(3R*,4S*)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-propyl-3-pyrrolidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.624558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3161085
• LogD (pH = 7.4): 2.3597922
• Log P: 2.3603792
• 摩尔折射率: 98.7289 cm^3
• 极化性: 37.366978 Å^3
• 极化表面积: 78.25 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: 1
• Log P: 2.97
• LOG S: -4.51
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7