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

• ChemBase编号: 706497
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-25-18-17(7-6-8-20-18)19(24)22-12-15(16(13-22)14-23)11-21-9-4-3-5-10-21/h6-8,15-16,23H,2-5,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: XMZZYGXMLWOIMH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-ethoxypyridin-3-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.554376
• LogD (pH = 7.4): -1.0918071
• Log P: 0.75177205
• 摩尔折射率: 98.311 cm^3
• 极化性: 37.583828 Å^3
• 极化表面积: 65.9 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: 0.98
• LOG S: -2.57
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6