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

• ChemBase编号: 512558
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C18H27N3O4/c1-25-17-8-19-15(7-16(17)23)18(24)21-10-13(14(11-21)12-22)9-20-5-3-2-4-6-20/h7-8,13-14,22H,2-6,9-12H2,1H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: KKFDMQSKWKRKJU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6809494
• LogD (pH = 7.4): -1.9686389
• Log P: -1.031002
• 摩尔折射率: 97.2687 cm^3
• 极化性: 36.50424 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.64
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5