[(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 572678
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O2/c1-24-9-2-10-25(12-11-24)13-17-14-26(15-18(17)16-27)21(28)22(7-8-22)19-3-5-20(23)6-4-19/h3-6,17-18,27H,2,7-16H2,1H3/t17-,18-/m1/s1
• InChIKey: AVVKWOZSGKSRLW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6481142
• LogD (pH = 7.4): -1.1078268
• Log P: 0.99070543
• 摩尔折射率: 109.2572 cm^3
• 极化性: 42.143257 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5