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

• ChemBase编号: 340650
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H31N3O3/c1-21-7-2-8-22(10-9-21)12-17-13-23(14-18(17)15-24)20(26)11-16-3-5-19(25)6-4-16/h3-6,17-18,24-25H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: MDDLGROAXCHNCH-QZTJIDSGSA-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-hydroxyphenyl)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-hydroxyphenyl)ethanone
• 别名: 4-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.803759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7258584
• LogD (pH = 7.4): -2.177466
• Log P: -0.8098208
• 摩尔折射率: 103.7484 cm^3
• 极化性: 40.13566 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.39
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5