(4aR,8aR)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 509965
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CCn1c(ncc1)CC)C2)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H31N5O3/c1-4-16-20-8-12-22(16)9-5-17(25)23-10-6-19(27)7-11-24(14-15(19)13-23)18(26)21(2)3/h8,12,15,27H,4-7,9-11,13-14H2,1-3H3/t15-,19-/m1/s1
• InChIKey: ZSPWZJYXICESOS-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[3-(2-ethylimidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2530627
• LogD (pH = 7.4): -1.4560474
• Log P: -1.2591074
• 摩尔折射率: 102.3394 cm^3
• 极化性: 39.29366 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.21
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4