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

• ChemBase编号: 576828
• 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)CN2CCCCCC2)cc(no1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)17-9-18(25-20-17)19(24)22-11-15(16(12-22)13-23)10-21-7-5-3-4-6-8-21/h9,14-16,23H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SHENPVJKURTCHI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3-isopropylisoxazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.131542
• LogD (pH = 7.4): -0.9385507
• Log P: 1.2798578
• 摩尔折射率: 98.656 cm^3
• 极化性: 37.405434 Å^3
• 极化表面积: 69.81 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: 0.22
• LOG S: -3.25
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5