(4aR,8aS)-6-{[3-(4-chlorophenoxy)phenyl]methyl}-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 653596
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(Oc3ccc(Cl)cc3)ccc2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-29-14-13-27-23-11-12-26(17-19(23)5-10-24(27)28)16-18-3-2-4-22(15-18)30-21-8-6-20(25)7-9-21/h2-4,6-9,15,19,23H,5,10-14,16-17H2,1H3/t19-,23+/m1/s1
• InChIKey: YCYUKBWVUXCSIZ-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[3-(4-chlorophenoxy)phenyl]methyl}-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[3-(4-chlorophenoxy)phenyl]methyl}-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[3-(4-chlorophenoxy)benzyl]-1-(2-methoxyethyl)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): 0.5341933
• LogD (pH = 7.4): 2.262514
• Log P: 3.4972641
• 摩尔折射率: 119.0522 cm^3
• 极化性: 46.577667 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.03
• LOG S: -3.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6