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

• ChemBase编号: 422349
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)C1CCN(C(=O)c2cnccc2)CC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H32N4O3/c26-16-19-15-25(14-18(19)13-23-8-10-28-11-9-23)20-3-6-24(7-4-20)21(27)17-2-1-5-22-12-17/h1-2,5,12,18-20,26H,3-4,6-11,13-16H2/t18-,19-/m1/s1
• InChIKey: ASMLZAKUVXNMKK-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.155127
• LogD (pH = 7.4): -3.4996588
• Log P: -1.0838827
• 摩尔折射率: 109.1693 cm^3
• 极化性: 42.075336 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -2.15
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5