N-[(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 414972
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C1CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-13-15(8-16(9-21)23(13)4)10-24-11-17(14-6-7-14)18(12-24)22-19(25)20(2,3)26-5/h8,14,17-18H,6-7,10-12H2,1-5H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: ILPAKRFZTQRYSV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-{(3R*,4S*)-1-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.266502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93912107
• LogD (pH = 7.4): 0.834415
• Log P: 1.73852
• 摩尔折射率: 102.3896 cm^3
• 极化性: 39.304276 Å^3
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.98
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 6