1-ethyl-3-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidine-1-carbonyl]-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase编号: 756829
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N(CC)C)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-21(4)15-10-23(11-16(15)24)19(26)14-9-22(6-2)18-13(17(14)25)8-7-12(3)20-18/h7-9,15-16,24H,5-6,10-11H2,1-4H3/t15-,16-/m0/s1
• InChIKey: FQQGZBWWFDLOLO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidine-1-carbonyl]-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC传统名: 1-ethyl-3-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidine-1-carbonyl]-7-methyl-1,8-naphthyridin-4-one
• 别名: 1-ethyl-3-({(3S*,4S*)-3-[ethyl(methyl)amino]-4-hydroxy-1-pyrrolidinyl}carbonyl)-7-methyl-1,8-naphthyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 14.165713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8714046
• LogD (pH = 7.4): -0.06658189
• Log P: 0.51183784
• 摩尔折射率: 100.8715 cm^3
• 极化性: 37.997166 Å^3
• 极化表面积: 76.98 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: -0.33
• LOG S: -2.84
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4