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

• ChemBase编号: 376270
• 分子式: C31H41N5OS
• 平均质量: 531.75514
• 单一同位素质量: 531.30318196
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ncccn1
• InChI: InChI=1S/C31H41N5OS/c1-21-3-5-22(6-4-21)19-36-20-27(38-31-32-7-2-8-33-31)18-28(36)30(37)35-11-9-34(10-12-35)29-25-14-23-13-24(16-25)17-26(29)15-23/h2-8,23-29H,9-20H2,1H3/t23?,24?,25?,26?,27-,28+,29?/m1/s1
• InChIKey: ISHXKMJPIQYPOD-IMQGOQPSSA-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-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• 别名: 2-{[(3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(4-methylbenzyl)-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): -0.07578468
• LogD (pH = 7.4): 3.0558703
• Log P: 4.629241
• 摩尔折射率: 154.7879 cm^3
• 极化性: 60.430805 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: 5.54
• LOG S: -4.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6