[(3R,4R)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 794824
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cc(oc1C)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H30N2O4/c1-13(2)18-8-17(14(3)25-18)19(23)21-10-15(16(11-21)12-22)9-20-4-6-24-7-5-20/h8,13,15-16,22H,4-7,9-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HEPQYXCZQGNLMZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-isopropyl-2-methyl-3-furoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]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): -1.0617523
• LogD (pH = 7.4): 0.36083642
• Log P: 0.53384703
• 摩尔折射率: 97.6835 cm^3
• 极化性: 37.06851 Å^3
• 极化表面积: 66.15 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: 0.6
• LOG S: -2.27
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5