1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 689090
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C19H28N2O4/c1-20(2)10-15-11-21(12-16(15)13-22)19(24)9-8-18(23)14-4-6-17(25-3)7-5-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: ODUNIHSKKBVAQH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.9589205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.998449
• LogD (pH = 7.4): -1.2506367
• Log P: -0.107259795
• 摩尔折射率: 97.3037 cm^3
• 极化性: 37.6303 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8