5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 440365
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C17H26N2O2/c1-11(2)14-9-19(10-15(14)18(4)5)17(21)13-7-6-12(3)16(20)8-13/h6-8,11,14-15,20H,9-10H2,1-5H3/t14-,15+/m0/s1
• InChIKey: GRENVGBMTASHMM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.439621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5691427
• LogD (pH = 7.4): 0.9909325
• Log P: 2.1218662
• 摩尔折射率: 86.1036 cm^3
• 极化性: 32.89948 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3