2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 456287
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1nc(ccc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C17H29N3O2/c1-3-19(7-8-21)9-15-10-20(11-16(15)13-22)12-17-6-4-5-14(2)18-17/h4-6,15-16,21-22H,3,7-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MLRFTBADBNLDNY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3S,4R)-4-(hydroxymethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3S*,4R*)-4-(hydroxymethyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7704735
• LogD (pH = 7.4): -2.6825294
• Log P: -0.36923596
• 摩尔折射率: 89.4248 cm^3
• 极化性: 35.011757 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: 0.51
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8