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

• ChemBase编号: 595868
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)cn(c(=O)cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-19-9-14(5-6-17(19)23)18(24)21-11-15(16(12-21)13-22)10-20-7-3-2-4-8-20/h5-6,9,15-16,22H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: SOUUBUHVRDZSMT-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1219864
• LogD (pH = 7.4): -2.7282834
• Log P: -0.77938664
• 摩尔折射率: 94.5696 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.16
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4