(4aR,8aS)-6-(propan-2-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 639541
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C(C)C)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C(C)C
• InChI: InChI=1S/C17H25N3O/c1-13(2)19-9-7-16-15(12-19)5-6-17(21)20(16)11-14-4-3-8-18-10-14/h3-4,8,10,13,15-16H,5-7,9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DPAJQWXSSXPMHR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(propan-2-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-isopropyl-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-isopropyl-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4506311
• LogD (pH = 7.4): -1.0920528
• Log P: 0.99561846
• 摩尔折射率: 83.9736 cm^3
• 极化性: 32.803116 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -0.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2