[(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 333990
• 分子式: C18H24ClFN2O3
• 平均质量: 370.8461632
• 单一同位素质量: 370.14594854
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C18H24ClFN2O3/c1-12-2-3-15(20)16(17(12)19)18(24)22-9-13(14(10-22)11-23)8-21-4-6-25-7-5-21/h2-3,13-14,23H,4-11H2,1H3/t13-,14-/m1/s1
• InChIKey: GMRWPFHLKOMDMD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-(morpholin-4-ylmethyl)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): -0.19794728
• LogD (pH = 7.4): 1.2043009
• Log P: 1.3671516
• 摩尔折射率: 95.9375 cm^3
• 极化性: 36.366436 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: -0.25
• LOG S: -3.0
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4