N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 501688
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCCc1c(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H37N3O4/c1-3-7-23-27(28(33)29-16-21-8-6-13-30-12-5-4-9-22(21)30)24(32)14-19(2)31(23)17-20-10-11-25-26(15-20)35-18-34-25/h10-11,14-15,21-22H,3-9,12-13,16-18H2,1-2H3,(H,29,33)/t21-,22+/m0/s1
• InChIKey: MDIAXNQFHBPQAV-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propylpyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-oxo-2-propyl-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.153605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7305409
• LogD (pH = 7.4): 2.4053476
• Log P: 3.818816
• 摩尔折射率: 138.8295 cm^3
• 极化性: 52.737236 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5