(3R,4S)-4-{4-[(2-methoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 639274
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: COc1ccc2c(c1CN1CCCN(CC1)[C@H]1COC[C@@H]1O)cccc2
• InChI: InChI=1S/C21H28N2O3/c1-25-21-8-7-16-5-2-3-6-17(16)18(21)13-22-9-4-10-23(12-11-22)19-14-26-15-20(19)24/h2-3,5-8,19-20,24H,4,9-15H2,1H3/t19-,20-/m0/s1
• InChIKey: LCGYGPZQZYTLMB-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(2-methoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(2-methoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2-methoxy-1-naphthyl)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): -1.4292777
• LogD (pH = 7.4): 0.26125005
• Log P: 1.864459
• 摩尔折射率: 103.1368 cm^3
• 极化性: 41.68826 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 2.82
• LOG S: -3.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4