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

• ChemBase编号: 447359
• 分子式: C30H37ClFN5OS
• 平均质量: 570.1640832
• 单一同位素质量: 569.23913773
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccn1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1c(F)cccc1Cl)Sc1ncccn1)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C30H37ClFN5OS/c31-25-3-1-4-26(32)24(25)18-37-17-23(39-30-33-5-2-6-34-30)16-27(37)29(38)36-9-7-35(8-10-36)28-21-12-19-11-20(14-21)15-22(28)13-19/h1-6,19-23,27-28H,7-18H2/t19?,20?,21?,22?,23-,27-,28?/m0/s1
• InChIKey: DWWQXDSPDSMOSA-NNPPXWSMSA-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-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• 别名: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(2-chloro-6-fluorobenzyl)-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): 1.3608482
• LogD (pH = 7.4): 3.475183
• Log P: 4.8625665
• 摩尔折射率: 154.7679 cm^3
• 极化性: 60.198544 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: 5.89
• LOG S: -4.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6