N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 344345
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCn1c(ncc1)CC)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCn1ccnc1CC
• InChI: InChI=1S/C18H28N4O3/c1-3-16-19-7-9-21(16)8-6-17(23)20-15-11-22(18(24)12-25-2)10-14(15)13-4-5-13/h7,9,13-15H,3-6,8,10-12H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: QUNNFKCCHYHMPG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.500602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1933686
• LogD (pH = 7.4): -0.3963538
• Log P: -0.19941346
• 摩尔折射率: 93.5541 cm^3
• 极化性: 36.37885 Å^3
• 极化表面积: 76.46 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: -0.24
• LOG S: -2.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8