2-methyl-4-{4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 715233
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)12-11-17-7-9-18(10-8-17)20(24)23-15-5-6-19(23)16-22-13-3-4-14-22/h7-10,19,25H,3-6,11-16H2,1-2H3/t19-/m0/s1
• InChIKey: BMOIYDNEBTXYCR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[(2S)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35495505
• LogD (pH = 7.4): 1.2575893
• Log P: 2.8242764
• 摩尔折射率: 102.93 cm^3
• 极化性: 39.553726 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6