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

• ChemBase编号: 784658
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)c1cc3c(nccc3)cc1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc2c(c1)cccn2)O)N(C)C
• InChI: InChI=1S/C21H26N4O3/c1-23(2)20(27)25-11-8-21(28)7-10-24(13-17(21)14-25)19(26)16-5-6-18-15(12-16)4-3-9-22-18/h3-6,9,12,17,28H,7-8,10-11,13-14H2,1-2H3/t17-,21-/m1/s1
• InChIKey: CJRUGHNLYQIPDM-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10094395
• LogD (pH = 7.4): -0.08784235
• Log P: -0.087672435
• 摩尔折射率: 105.8138 cm^3
• 极化性: 41.538048 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.42
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 1