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

• ChemBase编号: 777241
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H35N3O2/c1-3-5-19-6-7-20(25-19)15-23-13-17(18(14-23)16-24)12-22-9-4-8-21(2)10-11-22/h6-7,17-18,24H,3-5,8-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MNLYEYDYMZBXKI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-propyl-2-furyl)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): -5.139301
• LogD (pH = 7.4): -2.1934512
• Log P: 1.1028668
• 摩尔折射率: 104.0526 cm^3
• 极化性: 40.32111 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.04
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 7