6-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 552791
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(c1nc(C(=O)N(C)C)ccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1cccc(n1)C(=O)N(C)C)O)C1CCCC1
• InChI: InChI=1S/C22H32N4O3/c1-24(2)21(28)18-8-5-9-19(23-18)25-12-10-22(29)11-13-26(15-17(22)14-25)20(27)16-6-3-4-7-16/h5,8-9,16-17,29H,3-4,6-7,10-15H2,1-2H3/t17-,22-/m1/s1
• InChIKey: ITRDSCOESVJGTL-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-[(4aR*,8aR*)-7-(cyclopentylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.387051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1801136
• LogD (pH = 7.4): 1.1804745
• Log P: 1.1804792
• 摩尔折射率: 112.2368 cm^3
• 极化性: 42.538944 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.58
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3