(3S,4S)-3-hydroxy-N-[4-(pentyloxy)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 782529
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)Nc2ccc(cc2)OCCCCC)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-2-3-6-13-26-17-9-7-16(8-10-17)21-20(25)23-14-18(19(24)15-23)22-11-4-5-12-22/h7-10,18-19,24H,2-6,11-15H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: CIICDUQIHWDVJG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-[4-(pentyloxy)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-[4-(pentyloxy)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3'S*,4'S*)-4'-hydroxy-N-[4-(pentyloxy)phenyl]-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.776334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22946313
• LogD (pH = 7.4): 1.5271761
• Log P: 2.6179085
• 摩尔折射率: 103.5527 cm^3
• 极化性: 39.80752 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.76
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7