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

• ChemBase编号: 430840
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-22-7-2-8-23(10-9-22)12-19-13-24(14-20(19)16-26)21(27)11-17-3-5-18(15-25)6-4-17/h3-6,19-20,25-26H,2,7-16H2,1H3/t19-,20-/m1/s1
• InChIKey: BUZROWKQESNZTE-WOJBJXKFSA-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]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: [4-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.864725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1934404
• LogD (pH = 7.4): -2.6531534
• Log P: -0.554621
• 摩尔折射率: 108.5834 cm^3
• 极化性: 41.986156 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.68
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6