(4aR,8aS)-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 691321
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(N4C(=O)CCC4)cc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H28N4O3/c30-23-4-2-13-28(23)21-8-5-19(6-9-21)25(32)27-14-11-22-20(17-27)7-10-24(31)29(22)16-18-3-1-12-26-15-18/h1,3,5-6,8-9,12,15,20,22H,2,4,7,10-11,13-14,16-17H2/t20-,22+/m1/s1
• InChIKey: XYIFIXUWFSRLLV-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5598199
• LogD (pH = 7.4): 0.63107413
• Log P: 0.63208365
• 摩尔折射率: 120.6221 cm^3
• 极化性: 46.020985 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 0.77
• LOG S: -2.78
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4