(3R,4R)-3,4-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 657592
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H24N2O4/c1-12-8-18(11-16(12,2)20)15(19)13-7-14(22-10-13)9-17-3-5-21-6-4-17/h7,10,12,20H,3-6,8-9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: FRYWGGSZGXEIPU-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[5-(4-morpholinylmethyl)-3-furoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25752795
• LogD (pH = 7.4): 0.06620388
• Log P: 0.07238128
• 摩尔折射率: 82.8514 cm^3
• 极化性: 31.712044 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.99
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3