(3R,4S)-4-(4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 525744
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(c(cc2C)OCC)C(C)C)CCC1
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C22H36N2O3/c1-5-27-22-11-17(4)18(12-19(22)16(2)3)13-23-7-6-8-24(10-9-23)20-14-26-15-21(20)25/h11-12,16,20-21,25H,5-10,13-15H2,1-4H3/t20-,21-/m0/s1
• InChIKey: IKZFLTVEFHTLKJ-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(4-ethoxy-5-isopropyl-2-methylbenzyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.7443695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24667302
• LogD (pH = 7.4): 1.4841601
• Log P: 2.9902208
• 摩尔折射率: 110.6672 cm^3
• 极化性: 43.21959 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6