N,N-dimethyl-2-[(1S,5R)-6-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 851490
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-12(2)17-19-15(11-25-17)18(24)22-8-13-5-6-14(22)9-21(7-13)10-16(23)20(3)4/h11-14H,5-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: QJYDMBMTECEGOT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-isopropyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.395671
• LogD (pH = 7.4): 1.0387784
• Log P: 1.2180668
• 摩尔折射率: 98.98 cm^3
• 极化性: 37.966408 Å^3
• 极化表面积: 56.75 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: 0.25
• LOG S: -3.38
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4