1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 712695
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H31N3O3/c1-16-6-5-7-20(26)23(16)11-8-19(25)22-13-17(18(14-22)15-24)12-21-9-3-2-4-10-21/h5-7,17-18,24H,2-4,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HXLPXZPBRUGNAX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.630185
• LogD (pH = 7.4): -2.2162843
• Log P: -0.29737175
• 摩尔折射率: 105.1735 cm^3
• 极化性: 39.46532 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.21
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6