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

• ChemBase编号: 824832
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1csc(n1)C(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-13(2)18-20-17(12-25-18)19(23)22-10-14-3-4-16(22)11-21(9-14)15-5-7-24-8-6-15/h12-16H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: RTBNIOZCXTUTSY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-isopropyl-1,3-thiazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-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): -1.1834892
• LogD (pH = 7.4): 0.36480168
• Log P: 2.06086
• 摩尔折射率: 99.7553 cm^3
• 极化性: 38.54604 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3