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

• ChemBase编号: 319209
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)OC)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-28-19-7-4-17(5-8-19)22(27)24-12-10-20-18(15-24)6-9-21(26)25(20)14-16-3-2-11-23-13-16/h2-5,7-8,11,13,18,20H,6,9-10,12,14-15H2,1H3/t18-,20+/m1/s1
• InChIKey: HJYHYCGKDKQASR-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(4-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(4-methoxybenzoyl)-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxybenzoyl)-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): 1.0733691
• LogD (pH = 7.4): 1.1446235
• Log P: 1.145633
• 摩尔折射率: 106.2111 cm^3
• 极化性: 40.699608 Å^3
• 极化表面积: 62.74 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: 0.78
• LOG S: -2.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3