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

• ChemBase编号: 790462
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H28N2O4/c21-9-10-24-16-4-1-3-15(11-16)12-19-5-2-6-20(8-7-19)17-13-23-14-18(17)22/h1,3-4,11,17-18,21-22H,2,5-10,12-14H2/t17-,18-/m0/s1
• InChIKey: BWTRCSQHZQTHHO-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9132838
• LogD (pH = 7.4): -1.1482615
• Log P: 0.1848803
• 摩尔折射率: 92.9789 cm^3
• 极化性: 36.63175 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.18
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6