N-ethyl-4-methyl-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 426405
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-3-20-19-21-13(2)17(26-19)18(24)23-11-14-4-5-16(23)12-22(10-14)15-6-8-25-9-7-15/h14-16H,3-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: PZQCKVXFFYYABC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.338163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.049144
• LogD (pH = 7.4): -0.40315756
• Log P: 1.0860685
• 摩尔折射率: 105.2765 cm^3
• 极化性: 39.693027 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4