(2R,6S)-2,6-dimethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine

• ChemBase编号: 707834
• 分子式: C13H21N5OS
• 平均质量: 295.40374
• 单一同位素质量: 295.14668132
• SMILES: n12c(sc(n1)CN1C[C@@H](O[C@@H](C1)C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H21N5OS/c1-4-5-11-14-15-13-18(11)16-12(20-13)8-17-6-9(2)19-10(3)7-17/h9-10H,4-8H2,1-3H3/t9-,10+
• InChIKey: RPQVBUONIFAKCZ-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5513735
• LogD (pH = 7.4): 1.7170478
• Log P: 1.7196276
• 摩尔折射率: 101.2757 cm^3
• 极化性: 30.106022 Å^3
• 极化表面积: 55.55 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.28
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4