3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 561038
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C19H29N3O2S/c1-14-18(25-13-20-14)4-5-19(23)22-11-15-2-3-17(22)12-21(10-15)16-6-8-24-9-7-16/h13,15-17H,2-12H2,1H3/t15-,17+/m0/s1
• InChIKey: CIRPHQMWNHXLOX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -2.3910193
• LogD (pH = 7.4): -1.1133738
• Log P: 0.9969665
• 摩尔折射率: 99.6672 cm^3
• 极化性: 38.741474 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4