4-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 520646
• 分子式: C24H26ClFN2O2S
• 平均质量: 460.9918432
• 单一同位素质量: 460.13875498
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H26ClFN2O2S/c25-19(14-18-4-2-1-3-5-18)16-28-17-22(31-21-8-6-20(26)7-9-21)15-23(28)24(29)27-10-12-30-13-11-27/h1-9,14,22-23H,10-13,15-17H2/b19-14-/t22-,23+/m1/s1
• InChIKey: NZBIPDBCMVLSSN-MLFZNQTGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[(4-fluorophenyl)thio]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.21752
• LogD (pH = 7.4): 4.072858
• Log P: 4.1085024
• 摩尔折射率: 125.9618 cm^3
• 极化性: 48.355003 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.41
• LOG S: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6