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

• ChemBase编号: 430217
• 分子式: C30H37F2N5OS
• 平均质量: 553.7094864
• 单一同位素质量: 553.26868827
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ncccn1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ncccn1
• InChI: InChI=1S/C30H37F2N5OS/c31-24-3-2-21(26(32)15-24)17-37-18-25(39-30-33-4-1-5-34-30)16-27(37)29(38)36-8-6-35(7-9-36)28-22-11-19-10-20(13-22)14-23(28)12-19/h1-5,15,19-20,22-23,25,27-28H,6-14,16-18H2/t19?,20?,22?,23?,25-,27-,28?/m0/s1
• InChIKey: DQWIQUXUFBIDGV-JYCXLFDPSA-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-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(3S,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• 别名: 2-{[(3S,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(2,4-difluorobenzyl)-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): 0.8212381
• LogD (pH = 7.4): 3.0108488
• Log P: 4.4012237
• 摩尔折射率: 150.1795 cm^3
• 极化性: 57.9891 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: 5.32
• LOG S: -4.26
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6