(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 449089
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1nc(sc1)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1csc(n1)C)O)N(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-17-14(11-23-12)10-19-6-4-16(22)5-7-20(9-13(16)8-19)15(21)18(2)3/h11,13,22H,4-10H2,1-3H3/t13-,16-/m1/s1
• InChIKey: DWGRZKUUQJXYKN-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2682688
• LogD (pH = 7.4): -0.8902608
• Log P: -0.73859334
• 摩尔折射率: 90.6903 cm^3
• 极化性: 35.034946 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.0
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2