(4aS,8aR)-6-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 397680
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H31N5O/c1-14-12-17(15-4-3-5-15)23-20(22-14)24-10-8-18-16(13-24)6-7-19(26)25(18)11-9-21-2/h12,15-16,18,21H,3-11,13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YANCMUPILUEFKV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-cyclobutyl-6-methylpyrimidin-2-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): -1.7545805
• LogD (pH = 7.4): -0.64563406
• Log P: 1.4845325
• 摩尔折射率: 103.3669 cm^3
• 极化性: 39.536278 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5