(3R,4S)-4-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 562111
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2)11-16-10-15(4-5-19(16)25-20)12-21-6-3-7-22(9-8-21)17-13-24-14-18(17)23/h4-5,10,17-18,23H,3,6-9,11-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PHNTXVVOSIUHKS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5189203
• LogD (pH = 7.4): 0.24148622
• Log P: 1.6120225
• 摩尔折射率: 99.0532 cm^3
• 极化性: 38.880886 Å^3
• 极化表面积: 45.17 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: 2.63
• LOG S: -2.96
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3