(3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 628144
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)9-8-15-6-5-7-16(12-15)19(24)22-13-17(18(23)14-22)21-10-3-4-11-21/h5-7,12,17-18,23,25H,3-4,8-11,13-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: UNJCPGZRJKDYGK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.139749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1257465
• LogD (pH = 7.4): 0.64427423
• Log P: 1.6166192
• 摩尔折射率: 99.3825 cm^3
• 极化性: 38.330433 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.19
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5