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

• ChemBase编号: 361884
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: c1(ncc(s1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)N(C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H29N5OS/c1-18-7-9-22-15-6-8-21(11-13(15)4-5-16(22)23)12-14-10-19-17(24-14)20(2)3/h10,13,15,18H,4-9,11-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: PYQUMAVXVFZFOL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-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): -5.2551994
• LogD (pH = 7.4): -2.4331744
• Log P: 0.65903056
• 摩尔折射率: 98.5819 cm^3
• 极化性: 37.831223 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.93
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6