N-[(3R,4S)-1-(3-cyano-4,5,6-trimethylpyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 320927
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)COC)C2CC2)c(c(c(c(n1)C)C)C)C#N
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(C)c(c(c1C#N)C)C
• InChI: InChI=1S/C19H26N4O2/c1-11-12(2)15(7-20)19(21-13(11)3)23-8-16(14-5-6-14)17(9-23)22-18(24)10-25-4/h14,16-17H,5-6,8-10H2,1-4H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: ALJKUMFOJFKFNN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-cyano-4,5,6-trimethylpyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-cyano-4,5,6-trimethylpyridin-2-yl)-4-cyclopropylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-1-(3-cyano-4,5,6-trimethyl-2-pyridinyl)-4-cyclopropyl-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.202736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9239826
• LogD (pH = 7.4): 2.0142276
• Log P: 2.0155125
• 摩尔折射率: 97.2161 cm^3
• 极化性: 36.567394 Å^3
• 极化表面积: 78.25 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: 1
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5