[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 736402
• 分子式: C17H24Cl2N2O2
• 平均质量: 359.29066
• 单一同位素质量: 358.12148338
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H24Cl2N2O2/c18-16-3-1-2-13(17(16)19)8-21-10-14(15(11-21)12-22)9-20-4-6-23-7-5-20/h1-3,14-15,22H,4-12H2/t14-,15-/m1/s1
• InChIKey: IGORZUHAFVFQDY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(2,3-dichlorobenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1368189
• LogD (pH = 7.4): 1.1157514
• Log P: 1.9584774
• 摩尔折射率: 95.1556 cm^3
• 极化性: 37.275204 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5