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

• ChemBase编号: 594432
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(nns1)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C14H22N4OS/c1-3-6-17-7-11-4-5-12(17)9-18(8-11)14(19)13-10(2)15-16-20-13/h11-12H,3-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: JMLIFOCQPNKAKM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-propyl-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): -0.94813156
• LogD (pH = 7.4): 0.80157053
• Log P: 1.4203216
• 摩尔折射率: 80.7475 cm^3
• 极化性: 30.38872 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: 1.24
• LOG S: -2.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3