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

• ChemBase编号: 733244
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(cs3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1scc(n1)C
• InChI: InChI=1S/C16H26N4OS/c1-12-11-22-15(18-12)10-19-7-5-14-13(9-19)3-4-16(21)20(14)8-6-17-2/h11,13-14,17H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FZGMWIPWCHBKST-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(4-methyl-1,3-thiazol-2-yl)methyl]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): -5.3954625
• LogD (pH = 7.4): -2.6472797
• Log P: -0.061166126
• 摩尔折射率: 88.8144 cm^3
• 极化性: 34.770653 Å^3
• 极化表面积: 48.47 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: 1.56
• LOG S: -2.88
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5