2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine

• ChemBase编号: 404981
• 分子式: C34H47N5OS
• 平均质量: 573.83488
• 单一同位素质量: 573.35013215
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1nc(ccn1)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(C)C)Sc1nccc(n1)C)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C34H47N5OS/c1-22(2)27-6-4-24(5-7-27)20-39-21-30(41-34-35-9-8-23(3)36-34)19-31(39)33(40)38-12-10-37(11-13-38)32-28-15-25-14-26(17-28)18-29(32)16-25/h4-9,22,25-26,28-32H,10-21H2,1-3H3/t25?,26?,28?,29?,30-,31-,32?/m0/s1
• InChIKey: LNPMLLZPENJYGV-AHYUZBCLSA-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-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}-4-methylpyrimidine
• 别名: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(4-isopropylbenzyl)-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): 0.7996693
• LogD (pH = 7.4): 3.923535
• Log P: 5.492199
• 摩尔折射率: 168.529 cm^3
• 极化性: 65.881485 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: 5
• 质子供体: 0
• Log P: 6.96
• LOG S: -5.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6