(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 541300
• 分子式: C21H24N4OS2
• 平均质量: 412.57146
• 单一同位素质量: 412.13915341
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(Cc4sc5c(c4)cccc5)CC3)CCC2)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H24N4OS2/c1-14-20(28-23-22-14)21(26)25-9-4-6-16-12-24(10-8-18(16)25)13-17-11-15-5-2-3-7-19(15)27-17/h2-3,5,7,11,16,18H,4,6,8-10,12-13H2,1H3/t16-,18+/m1/s1
• InChIKey: MSUYNKRDNLFTNS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.056138664
• LogD (pH = 7.4): 1.5618778
• Log P: 3.3338883
• 摩尔折射率: 114.0771 cm^3
• 极化性: 44.266605 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -1.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3