2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 483801
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H23N5O2S/c1-17-5-7-20-12-4-6-19(8-10(12)2-3-13(20)21)15-18-11(9-23-15)14(16)22/h9-10,12,17H,2-8H2,1H3,(H2,16,22)/t10-,12+/m0/s1
• InChIKey: LPFXMHMJZUEKBY-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3590314
• LogD (pH = 7.4): -2.307682
• Log P: -0.17831503
• 摩尔折射率: 88.9615 cm^3
• 极化性: 33.70026 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -1.42
• LOG S: -1.76
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5