2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-benzylpyrrolidin-3-yl]sulfanyl}pyrimidine

• ChemBase编号: 846319
• 分子式: C30H39N5OS
• 平均质量: 517.72856
• 单一同位素质量: 517.28753189
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)Sc1ncccn1)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C30H39N5OS/c36-29(34-11-9-33(10-12-34)28-24-14-22-13-23(16-24)17-25(28)15-22)27-18-26(37-30-31-7-4-8-32-30)20-35(27)19-21-5-2-1-3-6-21/h1-8,22-28H,9-20H2/t22?,23?,24?,25?,26-,27+,28?/m1/s1
• InChIKey: FYIWOHPSJYTTGH-XHKVLVSRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-benzylpyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-benzylpyrrolidin-3-yl]sulfanyl}pyrimidine
• 别名: 2-[((3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-benzyl-3-pyrrolidinyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5810192
• LogD (pH = 7.4): 2.5455344
• Log P: 4.11582
• 摩尔折射率: 149.7467 cm^3
• 极化性: 58.665554 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: 5.04
• LOG S: -3.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6