1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 865021
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H35N3O2/c1-18-4-6-19(7-5-18)8-9-22(27)25-15-20(21(16-25)17-26)14-24-11-3-10-23(2)12-13-24/h4-7,20-21,26H,3,8-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: WJUWIUQDZVWCKF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(4-methylphenyl)propanoyl]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): -2.4681008
• LogD (pH = 7.4): -0.92781353
• Log P: 1.1707189
• 摩尔折射率: 111.4097 cm^3
• 极化性: 43.144077 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6