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

• ChemBase编号: 470674
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)COc2c(O)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H31N3O4/c1-21-7-4-8-22(10-9-21)11-16-12-23(13-17(16)14-24)20(26)15-27-19-6-3-2-5-18(19)25/h2-3,5-6,16-17,24-25H,4,7-15H2,1H3/t16-,17-/m1/s1
• InChIKey: PDYPDXCJQHIVAA-IAGOWNOFSA-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-(2-hydroxyphenoxy)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-(2-hydroxyphenoxy)ethanone
• 别名: 2-(2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethoxy)phenol

理论计算性质

JChem

• Acid pKa: 10.066315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.045482
• LogD (pH = 7.4): -2.5015445
• Log P: -0.85913116
• 摩尔折射率: 104.9886 cm^3
• 极化性: 40.826237 Å^3
• 极化表面积: 76.48 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: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.59
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6