[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 791075
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nccnc1OC
• InChI: InChI=1S/C16H29N5O2/c1-19(2)7-8-20(3)9-13-10-21(11-14(13)12-22)15-16(23-4)18-6-5-17-15/h5-6,13-14,22H,7-12H2,1-4H3/t13-,14-/m1/s1
• InChIKey: PJBKVDXHIHOSML-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(3-methoxy-2-pyrazinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417401
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.962764
• LogD (pH = 7.4): -2.3680677
• Log P: -0.249921
• 摩尔折射率: 93.1529 cm^3
• 极化性: 35.406487 Å^3
• 极化表面积: 64.96 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: 0.59
• LOG S: -1.05
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8