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

• ChemBase编号: 782984
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nc(sc3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-19-14(11-24-12)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18-2/h11,13,15,18H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZMTIKTXMIRJGQM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]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): -3.602101
• LogD (pH = 7.4): -2.5494227
• Log P: -0.42002666
• 摩尔折射率: 93.3451 cm^3
• 极化性: 36.326954 Å^3
• 极化表面积: 65.54 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: 0.08
• LOG S: -3.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5