2-{[(3R,5S)-1-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine

• ChemBase编号: 326356
• 分子式: C28H31ClFN5OS
• 平均质量: 540.0950432
• 单一同位素质量: 539.19218754
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1nc(S[C@@H]2C[C@H](N(C2)Cc2ccccc2Cl)C(=O)N2CCN(CC2)c2ccccc2F)nc(c1)C
• InChI: InChI=1S/C28H31ClFN5OS/c1-19-15-20(2)32-28(31-19)37-22-16-26(35(18-22)17-21-7-3-4-8-23(21)29)27(36)34-13-11-33(12-14-34)25-10-6-5-9-24(25)30/h3-10,15,22,26H,11-14,16-18H2,1-2H3/t22-,26+/m1/s1
• InChIKey: NEJOIBRZQRFYHH-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-1-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[(3R,5S)-1-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• 别名: 2-[((3R,5S)-1-(2-chlorobenzyl)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-3-pyrrolidinyl)thio]-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6022484
• LogD (pH = 7.4): 4.7591786
• Log P: 4.8406243
• 摩尔折射率: 148.9992 cm^3
• 极化性: 56.697502 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6