2-methyl-4-{3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 360026
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)11-10-17-7-5-8-18(15-17)20(24)23-14-6-9-19(23)16-22-12-3-4-13-22/h5,7-8,15,19,25H,3-4,6,9-14,16H2,1-2H3/t19-/m0/s1
• InChIKey: JAQWMYLQAGRPJQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[(2S)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35477033
• LogD (pH = 7.4): 1.2579286
• Log P: 2.8242764
• 摩尔折射率: 102.93 cm^3
• 极化性: 39.55376 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