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

• ChemBase编号: 413881
• 分子式: C32H49N5OS
• 平均质量: 551.82936
• 单一同位素质量: 551.36578221
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](Sc2nc(cc(n2)C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CC1CCCCC1)Sc1nc(C)cc(n1)C)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C32H49N5OS/c1-21-12-22(2)34-32(33-21)39-28-18-29(37(20-28)19-23-6-4-3-5-7-23)31(38)36-10-8-35(9-11-36)30-26-14-24-13-25(16-26)17-27(30)15-24/h12,23-30H,3-11,13-20H2,1-2H3/t24?,25?,26?,27?,28-,29-,30?/m0/s1
• InChIKey: FQTKPTHECXOANK-VTEGQJLWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• 别名: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(cyclohexylmethyl)-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): -0.8282544
• LogD (pH = 7.4): 2.5903976
• Log P: 4.76837
• 摩尔折射率: 160.0621 cm^3
• 极化性: 62.918743 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: 5
• 质子供体: 0
• Log P: 6.94
• LOG S: -5.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6