(3R,4S)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 848183
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(CC2=Cc3c(OC2)ccc(c3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-2-3-19-15(9-16)8-14(11-25-19)10-21-4-1-5-22(7-6-21)17-12-24-13-18(17)23/h2-3,8-9,17-18,23H,1,4-7,10-13H2/t17-,18-/m0/s1
• InChIKey: FPSIVMDRFZWFBY-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.426948
• LogD (pH = 7.4): 0.34618002
• Log P: 1.5701098
• 摩尔折射率: 99.6054 cm^3
• 极化性: 38.821262 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.71
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3