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

• ChemBase编号: 551965
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23-11-6-12-24(14-13-23)15-20-16-25(17-21(20)18-26)22(27)10-5-9-19-7-3-2-4-8-19/h2-4,7-8,20-21,26H,5-6,9-18H2,1H3/t20-,21-/m1/s1
• InChIKey: LKVSFUPOFQEPTH-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]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4-phenylbutanoyl)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): -2.5369537
• LogD (pH = 7.4): -0.99666625
• Log P: 1.1018661
• 摩尔折射率: 110.9695 cm^3
• 极化性: 43.22251 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7