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

• ChemBase编号: 527438
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(noc1C(C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1noc(n1)C(C)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)15-18-16(19-23-15)20-8-6-13-12(10-20)4-5-14(22)21(13)9-7-17-3/h11-13,17H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: MTTZFDLZICZAKA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-[2-(methylamino)ethyl]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): -2.215168
• LogD (pH = 7.4): -1.1638288
• Log P: 0.9655502
• 摩尔折射率: 89.7776 cm^3
• 极化性: 33.588062 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: -0.04
• LOG S: -2.82
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5