(4aS,8aR)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 674801
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c(nn(c1)C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCc2sccc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H28N4OS/c1-15-17(12-22(2)21-15)14-23-9-8-19-16(13-23)5-6-20(25)24(19)10-7-18-4-3-11-26-18/h3-4,11-12,16,19H,5-10,13-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: WGBSXTJHIVJMRO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(2-thienyl)ethyl]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): -0.96954316
• LogD (pH = 7.4): 0.777624
• Log P: 1.9251539
• 摩尔折射率: 116.8259 cm^3
• 极化性: 40.437187 Å^3
• 极化表面积: 41.37 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: 2.13
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5