[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 541495
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)C1CCN(C(=O)c2cnccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H30N4O2/c1-21(2)11-16-12-23(13-17(16)14-24)18-5-8-22(9-6-18)19(25)15-4-3-7-20-10-15/h3-4,7,10,16-18,24H,5-6,8-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FEMGOOUKIMSBFR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.6012754
• LogD (pH = 7.4): -4.054972
• Log P: -0.8653822
• 摩尔折射率: 100.0948 cm^3
• 极化性: 38.41914 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.17
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5