(3R,4S)-4-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 754867
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H29N3O3/c1-14-16-10-15(25-2)4-5-17(16)21-18(14)11-22-6-3-7-23(9-8-22)19-12-26-13-20(19)24/h4-5,10,19-21,24H,3,6-9,11-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: NVVOPJSYYCAFBB-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7372445
• LogD (pH = 7.4): 0.016620334
• Log P: 1.4071668
• 摩尔折射率: 102.6918 cm^3
• 极化性: 41.134983 Å^3
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.5
• 极化表面积: 60.96 Å^2
• 可自由旋转的化学键: 4