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

• ChemBase编号: 623621
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H33N3O3/c1-22-8-5-9-23(11-10-22)12-19-13-24(14-20(19)15-25)21(26)17-27-16-18-6-3-2-4-7-18/h2-4,6-7,19-20,25H,5,8-17H2,1H3/t19-,20-/m1/s1
• InChIKey: BIYJRPYGMNMZKG-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(benzyloxy)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7100787
• LogD (pH = 7.4): -2.1697915
• Log P: -0.07125943
• 摩尔折射率: 108.1116 cm^3
• 极化性: 42.062763 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7