1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 840290
• 分子式: C22H25N3OS2
• 平均质量: 411.5834
• 单一同位素质量: 411.14390444
• SMILES: N1(C(=O)Cc2ncsc2)[C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2)Cc1cscn1
• InChI: InChI=1S/C22H25N3OS2/c26-22(11-18-14-27-15-23-18)25-8-3-5-17-12-24(9-7-20(17)25)13-19-10-16-4-1-2-6-21(16)28-19/h1-2,4,6,10,14-15,17,20H,3,5,7-9,11-13H2/t17-,20+/m1/s1
• InChIKey: GOYRGAWGVWLUNA-XLIONFOSSA-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-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(1,3-thiazol-4-ylacetyl)decahydro-1,6-naphthyridine

理论计算性质

Provided by Chembridge

• LOG S: -2.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.9

JChem

• 摩尔折射率: 114.2913 cm^3
• 极化性: 45.389683 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18005788
• LogD (pH = 7.4): 1.60761
• Log P: 3.5061495