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

• ChemBase编号: 739765
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1ccc(c(c1)OC)C
• InChI: InChI=1S/C19H30N2O3/c1-14-5-6-15(9-18(14)24-4)7-8-19(23)21-11-16(10-20(2)3)17(12-21)13-22/h5-6,9,16-17,22H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: ZSHVYWWKGPKCGM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(3-methoxy-4-methylphenyl)propanoyl]pyrrolidin-3-yl}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): -2.1874778
• LogD (pH = 7.4): -0.7047434
• Log P: 1.1059682
• 摩尔折射率: 96.9574 cm^3
• 极化性: 37.4915 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: 1.28
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7