[(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 458990
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H34N2O2/c1-18-6-8-21(9-7-18)23(10-11-23)22(27)25-15-19(20(16-25)17-26)14-24-12-4-2-3-5-13-24/h6-9,19-20,26H,2-5,10-17H2,1H3/t19-,20-/m1/s1
• InChIKey: ALFFFUOHEKUZBL-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6877775
• LogD (pH = 7.4): 0.38249174
• Log P: 2.7492805
• 摩尔折射率: 109.9095 cm^3
• 极化性: 42.72789 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5