5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 698964
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC(C)C)C)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)C1CCCC1)C)C
• InChI: InChI=1S/C26H39N3O3/c1-18(2)14-27(3)25(31)22-16-29(21-10-6-7-11-21)17-23(24(22)30)26(32)28-13-12-19-8-4-5-9-20(19)15-28/h16-21H,4-15H2,1-3H3/t19-,20-/m0/s1
• InChIKey: DFGJMZHMTYHBFA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-cyclopentyl-N-methyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6388779
• LogD (pH = 7.4): 3.6388793
• Log P: 3.6388793
• 摩尔折射率: 127.0103 cm^3
• 极化性: 48.845108 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -5.58
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4