1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 725888
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: N1(C(=O)C(C)(C)C)[C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H30N2OS/c1-22(2,3)21(25)24-11-6-8-17-14-23(12-10-19(17)24)15-18-13-16-7-4-5-9-20(16)26-18/h4-5,7,9,13,17,19H,6,8,10-12,14-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: XYQZRQRIJDICJL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2,2-dimethylpropan-1-one
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(2,2-dimethylpropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1008065
• LogD (pH = 7.4): 2.528166
• Log P: 4.426703
• 摩尔折射率: 108.4354 cm^3
• 极化性: 43.577415 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -1.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3