(4aR,8aR)-7-[(4-acetamidophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 698960
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(NC(=O)C)cc1)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C20H30N4O3/c1-15(25)21-18-6-4-16(5-7-18)12-23-10-8-20(27)9-11-24(14-17(20)13-23)19(26)22(2)3/h4-7,17,27H,8-14H2,1-3H3,(H,21,25)/t17-,20-/m1/s1
• InChIKey: XQHCVLDZYCAHST-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.148195
• LogD (pH = 7.4): -1.3822674
• Log P: -0.3642124
• 摩尔折射率: 106.4264 cm^3
• 极化性: 40.3467 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 0.01
• LOG S: -3.25
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3