3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide

• ChemBase编号: 553822
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)Cc1cc(C(=O)Nc2cnc(cc2)C)ccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cccc(c1)C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)27-20-13-24(12-19(20)25)11-16-5-4-6-17(9-16)21(26)23-18-8-7-15(3)22-10-18/h4-10,14,19-20,25H,11-13H2,1-3H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: DOGWZJRUIAVEHI-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-N-(6-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.511324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23141026
• LogD (pH = 7.4): 1.5292542
• Log P: 1.9045398
• 摩尔折射率: 106.4434 cm^3
• 极化性: 40.639988 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6