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

• ChemBase编号: 782352
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C17H25ClN2O4/c1-19(5-6-24-2)8-13-9-20(10-14(13)11-21)17(23)12-3-4-16(22)15(18)7-12/h3-4,7,13-14,21-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: BHVLOQBJSQMONZ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9508414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.065806
• LogD (pH = 7.4): -0.8012211
• Log P: -0.73617977
• 摩尔折射率: 94.6298 cm^3
• 极化性: 36.232864 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: -1.04
• LOG S: -1.64
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7