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

• ChemBase编号: 689089
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1)OC)COC)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H33N3O4/c1-22(2)20(25)24-10-8-21(26)7-9-23(13-18(21)14-24)12-16-5-6-19(28-4)17(11-16)15-27-3/h5-6,11,18,26H,7-10,12-15H2,1-4H3/t18-,21-/m1/s1
• InChIKey: UATPJQZLOATBJK-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4461331
• LogD (pH = 7.4): -0.67399716
• Log P: 0.11618272
• 摩尔折射率: 109.5937 cm^3
• 极化性: 42.354877 Å^3
• 极化表面积: 65.48 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.74
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5