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

• ChemBase编号: 660728
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)cc(nc1SC)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(C)nc(n1)SC
• InChI: InChI=1S/C17H27N5OS/c1-12-10-15(20-17(19-12)24-3)21-8-6-14-13(11-21)4-5-16(23)22(14)9-7-18-2/h10,13-14,18H,4-9,11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: FUNDXOQUOKACFA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[6-methyl-2-(methylthio)pyrimidin-4-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): -2.639847
• LogD (pH = 7.4): -0.80867916
• Log P: 1.351472
• 摩尔折射率: 99.8476 cm^3
• 极化性: 37.895367 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: 1.51
• LOG S: -3.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5