(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 525861
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)onc1c1ccccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-20-10-12-24-16-9-11-23(13-15(16)7-8-17(24)25)19-21-18(22-26-19)14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: BNQMAJVZHJDOBO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(3-phenyl-1,2,4-oxadiazol-5-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0696042
• LogD (pH = 7.4): 0.08126495
• Log P: 2.2191691
• 摩尔折射率: 111.0739 cm^3
• 极化性: 38.385853 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5