3-chloro-5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 659010
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H24ClN3O3/c18-15-6-12(7-19-16(15)23)17(24)21-9-13(14(10-21)11-22)8-20-4-2-1-3-5-20/h6-7,13-14,22H,1-5,8-11H2,(H,19,23)/t13-,14-/m1/s1
• InChIKey: SGPUIUJGYFMKLA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.9947605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6771996
• LogD (pH = 7.4): -2.2725728
• Log P: -1.0024148
• 摩尔折射率: 94.4642 cm^3
• 极化性: 35.830864 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.18
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4