(4aR,8aS)-6-[(4-methoxy-3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 841115
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)C)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-17-12-18(5-7-22(17)28-2)14-25-11-9-21-20(16-25)6-8-23(27)26(21)15-19-4-3-10-24-13-19/h3-5,7,10,12-13,20-21H,6,8-9,11,14-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: GQCYFZDSAFOPQA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-methoxy-3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-methoxy-3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxy-3-methylbenzyl)-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): -0.85551643
• LogD (pH = 7.4): 0.88080084
• Log P: 2.3024588
• 摩尔折射率: 110.9232 cm^3
• 极化性: 42.996468 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4