[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 781364
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1cncc(n1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H33N5O3/c1-23(8-9-28-2)12-16-13-25(14-17(16)15-26)19-11-21-10-18(22-19)20(27)24-6-4-3-5-7-24/h10-11,16-17,26H,3-9,12-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QLCGIKCCJOJMLI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4370415
• LogD (pH = 7.4): -1.8611311
• Log P: -0.2181184
• 摩尔折射率: 110.0424 cm^3
• 极化性: 41.549656 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.22
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8