4-chloro-2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 845756
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C15H21ClN2O3/c1-17(2)6-10-7-18(8-11(10)9-19)15(21)13-5-12(16)3-4-14(13)20/h3-5,10-11,19-20H,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: LRGGVVVCQBXDRJ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 4-chloro-2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 4-chloro-2-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.635291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8013731
• LogD (pH = 7.4): -0.29917267
• Log P: -0.036410473
• 摩尔折射率: 83.5863 cm^3
• 极化性: 31.818935 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.36
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4