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

• ChemBase编号: 825132
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-10-4-14(20)13(5-16-10)15(21)18-7-11(6-17(2)3)12(8-18)9-19/h4-5,11-12,19H,6-9H2,1-3H3,(H,16,20)/t11-,12-/m1/s1
• InChIKey: ZGMYHJYBJUYEII-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.123487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1334596
• LogD (pH = 7.4): -2.3856525
• Log P: -1.2422771
• 摩尔折射率: 82.9962 cm^3
• 极化性: 31.000254 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -2.34
• LOG S: -0.65
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4