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

• ChemBase编号: 467568
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)O)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H22N4O3/c1-24-14-4-2-12(3-5-14)17(23)21-9-15(16(22)10-21)19-7-6-13-8-18-11-20-13/h2-5,8,11,15-16,19,22H,6-7,9-10H2,1H3,(H,18,20)/t15-,16-/m1/s1
• InChIKey: NQRWXSVYLOYEOP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989698
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.45109
• LogD (pH = 7.4): -1.3524678
• Log P: -0.06844153
• 摩尔折射率: 89.5257 cm^3
• 极化性: 34.499016 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.04
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6