1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 840617
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,18-6-4-3-5-7-18)19(24)22-13-16(17(14-22)15-23)12-21-8-10-25-11-9-21/h3-7,16-17,23H,8-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GWKZDPMSIPLRSH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
• 别名: [(3R*,4R*)-1-(2-methyl-2-phenylpropanoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4670265
• LogD (pH = 7.4): 0.9925877
• Log P: 1.1861496
• 摩尔折射率: 99.002 cm^3
• 极化性: 38.695896 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5