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

• ChemBase编号: 709752
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2ccc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-2-4-17(5-3-16)6-7-20(24)22-13-18(19(14-22)15-23)12-21-8-10-25-11-9-21/h2-5,18-19,23H,6-15H2,1H3/t18-,19-/m1/s1
• InChIKey: YIUJXFUARRSIND-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]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(4-methylphenyl)propanoyl]-4-(4-morpholinylmethyl)-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): -0.6080371
• LogD (pH = 7.4): 0.8515771
• Log P: 1.0451391
• 摩尔折射率: 99.5687 cm^3
• 极化性: 38.62074 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6