[(2S,4R)-1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 679923
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: N1(Cc2c(cc(c(c2)OC)OCC)Cl)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H27ClN2O3/c1-5-23-17-8-15(18)12(6-16(17)22-4)9-20-10-13(19(2)3)7-14(20)11-21/h6,8,13-14,21H,5,7,9-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: DJPLKUZNKQPIMO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-(2-chloro-4-ethoxy-5-methoxybenzyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.109131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3828588
• LogD (pH = 7.4): 0.1447169
• Log P: 1.8966641
• 摩尔折射率: 93.6287 cm^3
• 极化性: 36.752487 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 2.91
• LOG S: -3.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7