4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 329276
• 分子式: C21H25F3N4O2S
• 平均质量: 454.5090096
• 单一同位素质量: 454.16503172
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nccn1C)N1CCOCC1
• InChI: InChI=1S/C21H25F3N4O2S/c1-26-6-5-25-20(26)31-17-12-18(19(29)27-7-9-30-10-8-27)28(14-17)13-15-3-2-4-16(11-15)21(22,23)24/h2-6,11,17-18H,7-10,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: XCGOQYBLJQPLAH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-4-[(1-methylimidazol-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-4-[(1-methyl-1H-imidazol-2-yl)thio]-1-[3-(trifluoromethyl)benzyl]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3633337
• LogD (pH = 7.4): 2.696861
• Log P: 2.786426
• 摩尔折射率: 114.0091 cm^3
• 极化性: 43.034 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5