[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 490812
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)c2ncc(nc2)C)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)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H29N5O2/c1-13-7-19-16(8-18-13)17(24)22-10-14(15(11-22)12-23)9-21(4)6-5-20(2)3/h7-8,14-15,23H,5-6,9-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: WNBRVBPGTPUXNJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(5-methylpyrazin-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.251339
• LogD (pH = 7.4): -3.6355271
• Log P: -1.5739957
• 摩尔折射率: 94.7254 cm^3
• 极化性: 36.352375 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.7
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7