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

• ChemBase编号: 774287
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)ccc1O)C
• InChI: InChI=1S/C17H25ClN2O4/c1-19(5-6-24-2)8-12-9-20(10-13(12)11-21)17(23)15-7-14(18)3-4-16(15)22/h3-4,7,12-13,21-22H,5-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: UOOZCSAMAFSHEU-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6253138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7685575
• LogD (pH = 7.4): -0.23102023
• Log P: 0.01742896
• 摩尔折射率: 94.6298 cm^3
• 极化性: 36.20984 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.29
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7