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

• ChemBase编号: 358551
• 分子式: C28H32FN5O2S
• 平均质量: 521.6493832
• 单一同位素质量: 521.22607451
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1nc(ccn1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nccc(n1)C
• InChI: InChI=1S/C28H32FN5O2S/c1-20-11-12-30-28(31-20)37-22-17-25(34(19-22)18-21-7-3-6-10-26(21)36-2)27(35)33-15-13-32(14-16-33)24-9-5-4-8-23(24)29/h3-12,22,25H,13-19H2,1-2H3/t22-,25+/m1/s1
• InChIKey: DTOXZSVIEIKSKF-RDGATRHJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4336057
• LogD (pH = 7.4): 3.800659
• Log P: 3.9475381
• 摩尔折射率: 146.0661 cm^3
• 极化性: 55.578323 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6