(1R,5R)-6-(cyclobutylmethyl)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 617725
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H26N4OS/c1-2-15-16(23-19-18-15)17(22)21-10-13-6-7-14(11-21)20(9-13)8-12-4-3-5-12/h12-14H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: YTYQJQZLHJHKTF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24826573
• LogD (pH = 7.4): 1.5236585
• Log P: 2.466673
• 摩尔折射率: 92.6448 cm^3
• 极化性: 35.172836 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4