(1R,6S)-9-methyl-3-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 758478
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C15H23N3OS/c1-10(2)13-9-20-14(16-13)15(19)18-7-6-11-4-5-12(8-18)17(11)3/h9-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: WEOZCSBOEJWETB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(4-isopropyl-1,3-thiazole-2-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39080563
• LogD (pH = 7.4): 1.3772941
• Log P: 2.1148791
• 摩尔折射率: 81.2052 cm^3
• 极化性: 31.212292 Å^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.01