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

• ChemBase编号: 502641
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(c(onc1C)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)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O2S/c1-14-18(15(2)25-21-14)13-22-9-8-19-16(12-22)5-6-20(24)23(19)10-7-17-4-3-11-26-17/h3-4,11,16,19H,5-10,12-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: RHBDKTZHTVICCO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-dimethylisoxazol-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): -0.77464455
• LogD (pH = 7.4): 0.98395336
• Log P: 2.0614004
• 摩尔折射率: 104.5142 cm^3
• 极化性: 39.627472 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5