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

• ChemBase编号: 759846
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(o1)ccc(c2)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)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C19H26N4O2/c1-13-3-5-17-15(11-13)21-19(25-17)22-9-7-16-14(12-22)4-6-18(24)23(16)10-8-20-2/h3,5,11,14,16,20H,4,6-10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: HEVDBKRNTKSIOG-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3942837
• LogD (pH = 7.4): -0.34293664
• Log P: 1.7864425
• 摩尔折射率: 96.753 cm^3
• 极化性: 38.254192 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.68
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4