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

• ChemBase编号: 610626
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-17-3-1-2-14(8-17)9-18(23)21-11-15(16(12-21)13-22)10-20-4-6-24-7-5-20/h1-3,8,15-16,22H,4-7,9-13H2/t15-,16-/m1/s1
• InChIKey: VLFFWBLOCIGDGI-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9619823
• LogD (pH = 7.4): 0.49763173
• Log P: 0.6911937
• 摩尔折射率: 94.7313 cm^3
• 极化性: 36.899418 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5