[(3R,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 690439
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-17-9-14(3-4-19-17)18(23)21-11-15(16(12-21)13-22)10-20-5-7-24-8-6-20/h3-4,9,15-16,22H,2,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: GFELQHZNNAHVGX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethylpyridine-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-ethylisonicotinoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9070157
• LogD (pH = 7.4): -0.4599607
• Log P: -0.27878276
• 摩尔折射率: 92.9366 cm^3
• 极化性: 35.679794 Å^3
• 极化表面积: 65.9 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: -1.27
• LOG S: -1.86
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5