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

• ChemBase编号: 497969
• 分子式: C33H36FN5O2S
• 平均质量: 585.7346432
• 单一同位素质量: 585.25737464
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C33H36FN5O2S/c1-22-18-23(2)36-33(35-22)42-25-19-30(32(40)38-16-14-37(15-17-38)29-11-7-6-10-28(29)34)39(21-25)20-24-12-13-31(41-3)27-9-5-4-8-26(24)27/h4-13,18,25,30H,14-17,19-21H2,1-3H3/t25-,30-/m0/s1
• InChIKey: CEIPUCPLTDWGBJ-QCDSWUKFSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.37
• 极化表面积: 61.8 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7944722
• LogD (pH = 7.4): 4.5247636
• Log P: 5.068385
• 摩尔折射率: 167.1078 cm^3
• 极化性: 64.83743 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7