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

• ChemBase编号: 444979
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc(c(c1)OC)C
• InChI: InChI=1S/C21H32N2O4/c1-16-3-4-17(11-20(16)26-2)5-6-21(25)23-13-18(19(14-23)15-24)12-22-7-9-27-10-8-22/h3-4,11,18-19,24H,5-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: YFJULEUXCXFPLO-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-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3-methoxy-4-methylphenyl)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7657084
• LogD (pH = 7.4): 0.69390583
• Log P: 0.88746786
• 摩尔折射率: 106.0319 cm^3
• 极化性: 41.14474 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7