(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[3-(5-methylfuran-2-yl)phenyl]methyl}-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 447854
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c2oc(cc2)C)ccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc(c1)c1ccc(o1)C)O)N(C)C
• InChI: InChI=1S/C23H31N3O3/c1-17-7-8-21(29-17)19-6-4-5-18(13-19)14-25-11-9-23(28)10-12-26(16-20(23)15-25)22(27)24(2)3/h4-8,13,20,28H,9-12,14-16H2,1-3H3/t20-,23-/m1/s1
• InChIKey: KPLKQQJASFZLHO-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[3-(5-methylfuran-2-yl)phenyl]methyl}-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{[3-(5-methylfuran-2-yl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[3-(5-methyl-2-furyl)benzyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5746211
• LogD (pH = 7.4): 0.17570564
• Log P: 1.3051106
• 摩尔折射率: 114.2402 cm^3
• 极化性: 45.036533 Å^3
• 极化表面积: 60.16 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: 2.67
• LOG S: -4.38
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3