(4aS,8aR)-6-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 574489
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)N(C)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-25(2)20-22-9-15(10-23-20)12-26-7-6-18-16(13-26)3-4-19(28)27(18)8-5-17-11-21-14-24-17/h9-11,14,16,18H,3-8,12-13H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: RHAQYFFIXZBYIZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0008981
• LogD (pH = 7.4): -0.5031287
• Log P: 0.22771513
• 摩尔折射率: 109.7466 cm^3
• 极化性: 41.309452 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.43
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6