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

• ChemBase编号: 463465
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CCCOc2ccccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-19(2)11-15-12-20(13-16(15)14-21)18(22)9-6-10-23-17-7-4-3-5-8-17/h3-5,7-8,15-16,21H,6,9-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KGWGJSIYZMEJRF-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-phenoxybutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-phenoxybutanoyl)-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): -2.779559
• LogD (pH = 7.4): -1.2968245
• Log P: 0.51388717
• 摩尔折射率: 91.5466 cm^3
• 极化性: 35.729084 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8