(3S,4S)-4-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 522852
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C19H26N4O3/c1-4-22-10-9-20-18(22)13-21(2)16-11-23(12-17(16)24)19(25)14-5-7-15(26-3)8-6-14/h5-10,16-17,24H,4,11-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: JSPQBIHJMCCXGE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[(1-ethylimidazol-2-yl)methyl](methyl)amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20922028
• LogD (pH = 7.4): 0.6082849
• Log P: 0.6497722
• 摩尔折射率: 99.6155 cm^3
• 极化性: 38.165897 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.1
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4