2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 372581
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O2/c19-17-5-3-14(4-6-17)9-18(23)21-11-15(16(12-21)13-22)10-20-7-1-2-8-20/h3-6,15-16,22H,1-2,7-13H2/t15-,16-/m1/s1
• InChIKey: HYGTZSDHTJMGNP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-chlorophenyl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.053346
• LogD (pH = 7.4): -0.72195643
• Log P: 1.3154917
• 摩尔折射率: 93.1978 cm^3
• 极化性: 36.188248 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5