[(3R,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 325979
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-21(2)10-17-9-16(3-4-20(17)26-21)11-23-13-18(19(14-23)15-24)12-22-5-7-25-8-6-22/h3-4,9,18-19,24H,5-8,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DBZUJMFBZYWSEZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6805062
• LogD (pH = 7.4): -0.48999244
• Log P: 1.329757
• 摩尔折射率: 104.3758 cm^3
• 极化性: 40.722847 Å^3
• 极化表面积: 45.17 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: 1.27
• LOG S: -1.9
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5