(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(quinoxaline-6-carbonyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 502800
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)c1cc3nccnc3cc1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc2c(c1)nccn2)O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)19(27)25-10-6-20(28)5-9-24(12-15(20)13-25)18(26)14-3-4-16-17(11-14)22-8-7-21-16/h3-4,7-8,11,15,28H,5-6,9-10,12-13H2,1-2H3/t15-,20-/m1/s1
• InChIKey: ACPOMAYHZCCBPG-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(quinoxaline-6-carbonyl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(quinoxaline-6-carbonyl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(quinoxalin-6-ylcarbonyl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91951233
• LogD (pH = 7.4): -0.9194948
• Log P: -0.9194945
• 摩尔折射率: 103.2849 cm^3
• 极化性: 40.66464 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.75
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1