[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 726323
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H30N2O4/c1-14-8-22(9-15(2)27-14)10-18-11-23(12-19(18)13-24)21(25)17-3-4-20-16(7-17)5-6-26-20/h3-4,7,14-15,18-19,24H,5-6,8-13H2,1-2H3/t14-,15+,18-,19-/m1/s1
• InChIKey: UGYGDTVOCYIZNQ-WTLGNFPFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4245468
• LogD (pH = 7.4): 0.29886568
• Log P: 0.822351
• 摩尔折射率: 104.4855 cm^3
• 极化性: 40.203857 Å^3

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.37