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

• ChemBase编号: 654203
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H26N4O3/c1-19-4-6-20(7-5-19)9-14-10-21(11-15(14)12-22)17(24)13-2-3-16(23)18-8-13/h2-3,8,14-15,22H,4-7,9-12H2,1H3,(H,18,23)/t14-,15-/m1/s1
• InChIKey: XUKQAEUHANTSCR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.590974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.914308
• LogD (pH = 7.4): -3.1691592
• Log P: -2.0063093
• 摩尔折射率: 93.581 cm^3
• 极化性: 35.480927 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: -3.19
• LOG S: -0.22
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 4