(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 704734
• 分子式: C24H32N2OS
• 平均质量: 396.58868
• 单一同位素质量: 396.22353465
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H32N2OS/c27-24-11-10-20-16-25(17-21-14-19-8-4-5-9-23(19)28-21)13-12-22(20)26(24)15-18-6-2-1-3-7-18/h4-5,8-9,14,18,20,22H,1-3,6-7,10-13,15-17H2/t20-,22+/m1/s1
• InChIKey: JZXLFXAKHHGLFU-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(cyclohexylmethyl)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): 1.2369418
• LogD (pH = 7.4): 2.6646378
• Log P: 4.5626554
• 摩尔折射率: 115.8323 cm^3
• 极化性: 46.531754 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: 5.57
• LOG S: -3.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4