(4aR,8aS)-1-(cyclohexylmethyl)-6-[(2,4-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 477642
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)C)C)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CC1CCCCC1
• InChI: InChI=1S/C24H36N2O/c1-18-8-9-21(19(2)14-18)16-25-13-12-23-22(17-25)10-11-24(27)26(23)15-20-6-4-3-5-7-20/h8-9,14,20,22-23H,3-7,10-13,15-17H2,1-2H3/t22-,23+/m1/s1
• InChIKey: XDMZECFNBUJZMU-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(2,4-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(2,4-dimethylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(2,4-dimethylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2531831
• LogD (pH = 7.4): 2.6767986
• Log P: 4.5810337
• 摩尔折射率: 112.7905 cm^3
• 极化性: 43.89398 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 5.19
• LOG S: -2.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4