2-{[(3S,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine

• ChemBase编号: 361586
• 分子式: C30H34FN5OS
• 平均质量: 531.6872632
• 单一同位素质量: 531.24680995
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](C1)Sc1nc(ccn1)C)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nccc(n1)C
• InChI: InChI=1S/C30H34FN5OS/c1-22(18-24-8-4-3-5-9-24)20-36-21-25(38-30-32-13-12-23(2)33-30)19-28(36)29(37)35-16-14-34(15-17-35)27-11-7-6-10-26(27)31/h3-13,18,25,28H,14-17,19-21H2,1-2H3/b22-18+/t25-,28-/m0/s1
• InChIKey: DRHPRTFVBZLGAJ-ZEVQAIKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• 别名: 2-({(3S,5S)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}thio)-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1266377
• LogD (pH = 7.4): 4.688971
• Log P: 4.9584866
• 摩尔折射率: 154.2035 cm^3
• 极化性: 58.410995 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7