[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 612663
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(oc1C)C(C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C19H32N2O4/c1-13(2)18-8-17(14(3)25-18)19(23)21-10-15(16(11-21)12-22)9-20(4)6-7-24-5/h8,13,15-16,22H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: RESCBJLVWWGJNK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-isopropyl-2-methyl-3-furoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4628541
• LogD (pH = 7.4): -0.84133124
• Log P: 0.705372
• 摩尔折射率: 99.6525 cm^3
• 极化性: 37.78858 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.22
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8