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

• ChemBase编号: 818486
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C20H28N2O4/c1-14-8-16-9-15(4-5-19(16)26-14)20(24)22-11-17(18(12-22)13-23)10-21(2)6-7-25-3/h4-5,8-9,17-18,23H,6-7,10-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: LIRPSPKBVDEYLR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]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): -2.5310328
• LogD (pH = 7.4): -0.90950996
• Log P: 0.6371933
• 摩尔折射率: 101.8349 cm^3
• 极化性: 39.82451 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7