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

• ChemBase编号: 739646
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(c2ncc(C(=O)N3CCOCC3)cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-3-21(2)11-16-12-23(13-17(16)14-24)18-5-4-15(10-20-18)19(25)22-6-8-26-9-7-22/h4-5,10,16-17,24H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QTCSRJMQAXHUJZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.539424
• LogD (pH = 7.4): -2.2262304
• Log P: -0.05137942
• 摩尔折射率: 103.2089 cm^3
• 极化性: 38.741455 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.99
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6