[(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 549948
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1oc(cc1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C19H33N3O2/c1-3-18-5-6-19(24-18)14-22-12-16(17(13-22)15-23)11-21-8-4-7-20(2)9-10-21/h5-6,16-17,23H,3-4,7-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HHAXTBLJVKOIKE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.585113
• LogD (pH = 7.4): -2.6398244
• Log P: 0.65829813
• 摩尔折射率: 99.4516 cm^3
• 极化性: 38.47832 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.48
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6