5-chloro-2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 520393
• 分子式: C16H23ClN2O4
• 平均质量: 342.81782
• 单一同位素质量: 342.13463491
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1O)Cl)C
• InChI: InChI=1S/C16H23ClN2O4/c1-18(4-5-20)7-11-8-19(9-12(11)10-21)16(23)14-3-2-13(17)6-15(14)22/h2-3,6,11-12,20-22H,4-5,7-10H2,1H3/t11-,12-/m1/s1
• InChIKey: XZAARZMJZVILIO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenol
• 别名: 5-chloro-2-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.422808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3416667
• LogD (pH = 7.4): -0.8612822
• Log P: -0.67595917
• 摩尔折射率: 89.8786 cm^3
• 极化性: 34.320393 Å^3
• 极化表面积: 84.24 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: 5
• 质子供体: 3
• Log P: 0.09
• LOG S: -2.51
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6