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

• ChemBase编号: 521480
• 分子式: C32H43N5O3S
• 平均质量: 577.78052
• 单一同位素质量: 577.30866126
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ncccn1
• InChI: InChI=1S/C32H43N5O3S/c1-39-26-5-4-23(29(17-26)40-2)19-37-20-27(41-32-33-6-3-7-34-32)18-28(37)31(38)36-10-8-35(9-11-36)30-24-13-21-12-22(15-24)16-25(30)14-21/h3-7,17,21-22,24-25,27-28,30H,8-16,18-20H2,1-2H3/t21?,22?,24?,25?,27-,28+,30?/m1/s1
• InChIKey: GLBQYUGNRIYVEG-WYLMBENISA-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-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• 别名: 2-{[(3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(2,4-dimethoxybenzyl)-3-pyrrolidinyl]thio}pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.26020783
• LogD (pH = 7.4): 2.3748415
• Log P: 3.8004773
• 摩尔折射率: 162.6731 cm^3
• 极化性: 63.694584 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: 5.05
• LOG S: -3.64
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7