(4aR,8aR)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 852347
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(nsn2)cc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc2c(c1)nsn2)O)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-21(2)17(24)23-8-6-18(25)5-7-22(11-14(18)12-23)10-13-3-4-15-16(9-13)20-26-19-15/h3-4,9,14,25H,5-8,10-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: XUOCLWPKOYXLRQ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6325873
• LogD (pH = 7.4): 0.070638485
• Log P: 0.5417063
• 摩尔折射率: 102.0458 cm^3
• 极化性: 39.9306 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2