3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 345698
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H32N4O3/c1-15-5-6-18(19(26)22(15)3)20(27)24-12-16(17(13-24)14-25)11-23-8-4-7-21(2)9-10-23/h5-6,16-17,25H,4,7-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: YLOWBXHRHYNRID-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.016038
• LogD (pH = 7.4): -3.4860983
• Log P: -1.3684115
• 摩尔折射率: 109.2373 cm^3
• 极化性: 40.99381 Å^3
• 极化表面积: 67.33 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: 1
• Log P: -1.45
• LOG S: -2.02
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4