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

• ChemBase编号: 794435
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-16-19-15-22(14-18(19)13-21-9-11-25-12-10-21)20(24)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19,23H,4,7-16H2/t18-,19-/m1/s1
• InChIKey: JYKSHIIZCJCILL-RTBURBONSA-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]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(4-phenylbutanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6768899
• LogD (pH = 7.4): 0.7827244
• Log P: 0.97628635
• 摩尔折射率: 99.1285 cm^3
• 极化性: 38.698044 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7