1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 566224
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H32N2O4/c1-15-9-22(10-16(2)27-15)11-18-12-23(13-19(18)14-24)21(25)8-17-6-4-5-7-20(17)26-3/h4-7,15-16,18-19,24H,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: FRVAPDIIFUWVJI-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 105.2273 cm^3
• 极化性: 41.219196 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4905112
• LogD (pH = 7.4): 0.23447946
• Log P: 0.76262784