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

• ChemBase编号: 558332
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)CCCCOc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCCCOc1ccccc1)O)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)20(25)24-14-11-21(26)10-13-23(16-18(21)17-24)12-6-7-15-27-19-8-4-3-5-9-19/h3-5,8-9,18,26H,6-7,10-17H2,1-2H3/t18-,21-/m1/s1
• InChIKey: JURRSRSKIPJFRR-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.338623
• LogD (pH = 7.4): -0.7782083
• Log P: 0.89497614
• 摩尔折射率: 107.013 cm^3
• 极化性: 41.662712 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6