(1R,5R)-3-methanesulfonyl-6-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 714241
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)sc(nc1C)C(C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S2/c1-10(2)15-17-11(3)14(23-15)16(20)19-8-12-5-6-13(19)9-18(7-12)24(4,21)22/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: XOXUWVGLUKLLLH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(methylsulfonyl)-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): 0.6995117
• LogD (pH = 7.4): 0.69956565
• Log P: 0.69956636
• 摩尔折射率: 93.8996 cm^3
• 极化性: 36.842945 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2