2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine

• ChemBase编号: 335344
• 分子式: C32H41N5O4S
• 平均质量: 591.76404
• 单一同位素质量: 591.28792582
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)N2CCN(CC2)C2C3CC4CC2CC(C3)C4)Sc2ncccn2)cc2c1OCO2
• InChI: InChI=1S/C32H41N5O4S/c1-39-27-14-22(15-28-30(27)41-19-40-28)17-37-18-25(42-32-33-3-2-4-34-32)16-26(37)31(38)36-7-5-35(6-8-36)29-23-10-20-9-21(12-23)13-24(29)11-20/h2-4,14-15,20-21,23-26,29H,5-13,16-19H2,1H3/t20?,21?,23?,24?,25-,26+,29?/m1/s1
• InChIKey: XUHSXQLZVNMOEG-XWHBCDNOSA-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-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• 别名: 2-({(3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.41410187
• LogD (pH = 7.4): 2.1628757
• Log P: 3.581382
• 摩尔折射率: 161.9768 cm^3
• 极化性: 63.65198 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.08
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6