methyl 4-{[(4aR,8aS)-1-(1,2,3-thiadiazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 726640
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: N1(C(=O)c2nnsc2)[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1csnn1
• InChI: InChI=1S/C20H24N4O3S/c1-27-20(26)15-6-4-14(5-7-15)11-23-10-8-18-16(12-23)3-2-9-24(18)19(25)17-13-28-22-21-17/h4-7,13,16,18H,2-3,8-12H2,1H3/t16-,18+/m1/s1
• InChIKey: UNAPQFJJJAIOOQ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4aR,8aS)-1-(1,2,3-thiadiazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4aR,8aS)-1-(1,2,3-thiadiazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-1-(1,2,3-thiadiazol-4-ylcarbonyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41134116
• LogD (pH = 7.4): 1.3425308
• Log P: 2.4509418
• 摩尔折射率: 108.2306 cm^3
• 极化性: 40.808414 Å^3
• 极化表面积: 75.63 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: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.13
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4