[(3R,4R)-1-(2-chloro-3-methylbenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 685652
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)c2c(c(ccc2)C)Cl)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-13-5-4-6-18(19(13)21)20(25)23-10-16(17(11-23)12-24)9-22-7-14(2)26-15(3)8-22/h4-6,14-17,24H,7-12H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: GFDRRBYNUWVJEQ-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-3-methylbenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-3-methylbenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-chloro-3-methylbenzoyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15251118
• LogD (pH = 7.4): 1.5610943
• Log P: 2.0575998
• 摩尔折射率: 104.5587 cm^3
• 极化性: 40.30386 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4