1-{2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 720113
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)Cn2c(=O)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H27N3O3/c22-14-16-12-21(11-15(16)10-19-7-3-1-4-8-19)18(24)13-20-9-5-2-6-17(20)23/h2,5-6,9,15-16,22H,1,3-4,7-8,10-14H2/t15-,16-/m1/s1
• InChIKey: GSHMKOJAMORTNG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.362498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.06927
• LogD (pH = 7.4): -2.6553695
• Log P: -0.7364572
• 摩尔折射率: 94.655 cm^3
• 极化性: 35.788826 Å^3
• 极化表面积: 64.09 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: -0.29
• LOG S: -2.69
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5