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

• ChemBase编号: 424399
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H26N2O2S/c1-24-11-10-22-18-8-9-21(13-16(18)6-7-20(22)23)14-17-12-15-4-2-3-5-19(15)25-17/h2-5,12,16,18H,6-11,13-14H2,1H3/t16-,18+/m1/s1
• InChIKey: WXFCDVNNTCLZDW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-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): -0.9243163
• LogD (pH = 7.4): 0.5033798
• Log P: 2.4013965
• 摩尔折射率: 101.1308 cm^3
• 极化性: 40.56168 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4