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

• ChemBase编号: 541842
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CCc1cnccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-21(2)18(25)23-11-8-19(26)7-10-22(13-16(19)14-23)17(24)6-5-15-4-3-9-20-12-15/h3-4,9,12,16,26H,5-8,10-11,13-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: AEBVPZFUPJINRZ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propanoyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propanoyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropanoyl)octahydro-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): -1.1301775
• LogD (pH = 7.4): -1.0395877
• Log P: -1.0382655
• 摩尔折射率: 98.388 cm^3
• 极化性: 37.95319 Å^3
• 极化表面积: 76.98 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: 0.18
• LOG S: -1.99
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3