N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide

• ChemBase编号: 834322
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncc(cc1)CC)C(COC)(C)C
• Canonical SMILES: COCC(C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cn1)CC)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-15-6-9-17(22-10-15)11-24-12-18(16-7-8-16)19(13-24)23-20(25)21(2,3)14-26-4/h6,9-10,16,18-19H,5,7-8,11-14H2,1-4H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: HNQVTQKJLVLMJT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-methoxy-2,2-dimethylpropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-ethyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-3-methoxy-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.417822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78706443
• LogD (pH = 7.4): 2.3469286
• Log P: 2.615574
• 摩尔折射率: 103.5161 cm^3
• 极化性: 40.783623 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.98
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8