(3R,4R)-1-(4-methoxybenzoyl)-4-{[(3-methylpyridin-2-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase编号: 423510
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCc1ncccc1C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)O)NCc1ncccc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-4-3-9-20-16(13)10-21-17-11-22(12-18(17)23)19(24)14-5-7-15(25-2)8-6-14/h3-9,17-18,21,23H,10-12H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DHNLSJUTILPBRG-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7356268
• LogD (pH = 7.4): 0.8287812
• Log P: 1.1087648
• 摩尔折射率: 94.7558 cm^3
• 极化性: 36.763508 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -1.99
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5