(3R,4S)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 507302
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H25N3O3/c1-21-16-4-3-13(9-17-16)10-18-5-2-6-19(8-7-18)14-11-22-12-15(14)20/h3-4,9,14-15,20H,2,5-8,10-12H2,1H3/t14-,15-/m0/s1
• InChIKey: XZRBNQZOQIOTNS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6240764
• LogD (pH = 7.4): -0.8378688
• Log P: 0.25176743
• 摩尔折射率: 84.8432 cm^3
• 极化性: 33.27737 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.1
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 4