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

• ChemBase编号: 433801
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1cncc(n1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H29N5O3/c1-3-21(2)10-14-11-23(12-15(14)13-24)17-9-19-8-16(20-17)18(25)22-4-6-26-7-5-22/h8-9,14-15,24H,3-7,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NCQVMYLJCLZAPM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[6-(morpholin-4-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): -4.2853327
• LogD (pH = 7.4): -3.0568492
• Log P: -0.88320154
• 摩尔折射率: 100.68 cm^3
• 极化性: 37.88027 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.85
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6