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

• ChemBase编号: 591499
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C18H28N2O3/c1-19(2)10-15-11-20(12-16(15)13-21)18(22)9-6-14-4-7-17(23-3)8-5-14/h4-5,7-8,15-16,21H,6,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: DUPMLIGKDFMNPQ-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]-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-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): -2.7008991
• LogD (pH = 7.4): -1.2181648
• Log P: 0.5925469
• 摩尔折射率: 91.9162 cm^3
• 极化性: 35.726444 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: 0.82
• LOG S: -2.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7