(4aR,8aR)-7-[4-(dimethylamino)benzoyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 623339
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)c1ccc(N(C)C)cc1)C2)O
• Canonical SMILES: CN(c1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)C
• InChI: InChI=1S/C20H30N4O3/c1-21(2)17-7-5-15(6-8-17)18(25)23-11-9-20(27)10-12-24(14-16(20)13-23)19(26)22(3)4/h5-8,16,27H,9-14H2,1-4H3/t16-,20-/m1/s1
• InChIKey: UQOMDDPWSYTQRU-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[4-(dimethylamino)benzoyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[4-(dimethylamino)benzoyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[4-(dimethylamino)benzoyl]-4a-hydroxy-N,N-dimethyloctahydro-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): -0.14127061
• LogD (pH = 7.4): -0.1373337
• Log P: -0.13728324
• 摩尔折射率: 106.3211 cm^3
• 极化性: 39.76803 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 2