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

• ChemBase编号: 373947
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(cc1)C)c1c(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C21H28N2O3/c1-16-7-8-21(26-16)18-6-3-2-5-17(18)13-22-9-4-10-23(12-11-22)19-14-25-15-20(19)24/h2-3,5-8,19-20,24H,4,9-15H2,1H3/t19-,20-/m0/s1
• InChIKey: GJXOWCPPKLQVSD-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3735044
• LogD (pH = 7.4): 0.3194919
• Log P: 1.9396869
• 摩尔折射率: 102.9002 cm^3
• 极化性: 41.23981 Å^3
• 极化表面积: 49.08 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: 3.21
• LOG S: -3.53
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4