(2R,3S,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 688789
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)c2c(nns2)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H24N4OS/c1-12-3-5-14(6-4-12)16-11-24(20(25)19-13(2)21-22-26-19)17-15-7-9-23(10-8-15)18(16)17/h3-6,15-18H,7-11H2,1-2H3/t16-,17-,18-/m1/s1
• InChIKey: SHNLJWIWCZYZPO-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63770884
• LogD (pH = 7.4): 2.2510588
• Log P: 2.5741851
• 摩尔折射率: 103.6929 cm^3
• 极化性: 39.14747 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2