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

• ChemBase编号: 743846
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H35N3O2/c1-18-4-6-21(7-5-18)23(8-9-23)22(28)26-15-19(20(16-26)17-27)14-25-11-3-10-24(2)12-13-25/h4-7,19-20,27H,3,8-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: LMLMCKYIDQJBIO-WOJBJXKFSA-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-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2773948
• LogD (pH = 7.4): -0.7371074
• Log P: 1.3614249
• 摩尔折射率: 114.082 cm^3
• 极化性: 44.253433 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: 1.26
• LOG S: -3.09
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5