[(3R,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 723980
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(no1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)8-17-9-18(25-20-17)19(24)22-11-15(16(12-22)13-23)10-21-6-4-3-5-7-21/h9,14-16,23H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LOFXZCIMDJQVNB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-isobutylisoxazol-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2512238
• LogD (pH = 7.4): -0.7418269
• Log P: 1.0238905
• 摩尔折射率: 98.6301 cm^3
• 极化性: 37.405693 Å^3
• 极化表面积: 69.81 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: 0.19
• LOG S: -3.22
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6