1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 338557
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1cnccc1)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O3/c25-18(12-16-4-3-7-21-13-16)23-10-5-20(27)6-11-24(15-17(20)14-23)19(26)22-8-1-2-9-22/h3-4,7,13,17,27H,1-2,5-6,8-12,14-15H2/t17-,20-/m1/s1
• InChIKey: PWPLTCWAFXPMEE-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(pyridin-3-yl)ethanone
• 别名: (4aR*,8aR*)-2-(pyridin-3-ylacetyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

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): -1.1580713
• LogD (pH = 7.4): -1.0781835
• Log P: -1.0770366
• 摩尔折射率: 101.328 cm^3
• 极化性: 39.06768 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.01
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 2