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

• ChemBase编号: 788236
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)Cc1ccc(C(=O)Nc2ccccc2)cc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)26-20-14-23(13-19(20)24)12-16-8-10-17(11-9-16)21(25)22-18-6-4-3-5-7-18/h3-11,15,19-20,24H,12-14H2,1-2H3,(H,22,25)/t19-,20-/m0/s1
• InChIKey: DYRKCQGRDSKJDJ-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50982034
• LogD (pH = 7.4): 2.2754998
• Log P: 2.990842
• 摩尔折射率: 104.0088 cm^3
• 极化性: 39.774242 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6