3-[(2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 445911
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2c(nns2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H22N4O2S/c1-11-18(26-21-20-11)19(25)23-10-15(13-3-2-4-14(24)9-13)17-16(23)12-5-7-22(17)8-6-12/h2-4,9,12,15-17,24H,5-8,10H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: DBVVEVPSTWQRCX-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.448459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12699394
• LogD (pH = 7.4): 1.5682119
• Log P: 1.7571986
• 摩尔折射率: 100.6326 cm^3
• 极化性: 38.014732 Å^3
• 极化表面积: 69.56 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: 1.26
• LOG S: -2.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2