(3S,4S)-3-hydroxy-N-(2-methoxy-5-phenylphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 864626
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2cc(ccc2OC)c2ccccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-21-10-9-17(16-7-3-2-4-8-16)13-18(21)23-22(27)25-14-19(20(26)15-25)24-11-5-6-12-24/h2-4,7-10,13,19-20,26H,5-6,11-12,14-15H2,1H3,(H,23,27)/t19-,20-/m0/s1
• InChIKey: IAZFJPCROKVICO-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-(2-methoxy-5-phenylphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-(2-methoxy-5-phenylphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3'S*,4'S*)-4'-hydroxy-N-(4-methoxybiphenyl-3-yl)-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• 极化性: 43.38871 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.784388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31415552
• LogD (pH = 7.4): 1.448293
• Log P: 2.496666
• 摩尔折射率: 110.2143 cm^3

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.55