4-{4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 728671
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)CCC(O)(C)C)N(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,24)10-9-14-5-7-15(8-6-14)18(23)21-12-16(20(3)4)11-17(21)13-22/h5-8,16-17,22,24H,9-13H2,1-4H3/t16-,17+/m1/s1
• InChIKey: MDSWERUSBOUWDJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.912589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.603964
• LogD (pH = 7.4): 0.14741018
• Log P: 1.2707815
• 摩尔折射率: 96.7069 cm^3
• 极化性: 37.21661 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.58
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6