(1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 409790
• 分子式: C19H31N3S
• 平均质量: 333.53454
• 单一同位素质量: 333.22386901
• SMILES: c1(sc(nc1CC)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCc1nc(sc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C)C
• InChI: InChI=1S/C19H31N3S/c1-5-18-19(23-15(4)20-18)13-21-10-16-6-7-17(12-21)22(11-16)9-8-14(2)3/h8,16-17H,5-7,9-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: USCDOZHYZNHJED-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5412779
• LogD (pH = 7.4): 1.4332111
• Log P: 3.4392974
• 摩尔折射率: 100.242 cm^3
• 极化性: 38.76129 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.86
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5