[(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 660640
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C18H25ClN2O4/c1-24-17-3-2-15(19)8-16(17)18(23)21-10-13(14(11-21)12-22)9-20-4-6-25-7-5-20/h2-3,8,13-14,22H,4-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: XQSOQYXQULEMFS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.046769
• LogD (pH = 7.4): 0.37879628
• Log P: 0.55335706
• 摩尔折射率: 97.1431 cm^3
• 极化性: 37.395245 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5