(1R,5R)-N,N-dimethyl-6-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 496376
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(=O)nc2n1ccs2)N(C)C
• InChI: InChI=1S/C17H21N5O3S/c1-19(2)17(25)20-8-11-3-4-12(10-20)22(9-11)15(24)13-7-14(23)18-16-21(13)5-6-26-16/h5-7,11-12H,3-4,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: JCNHBDYOCWCYAH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3895483
• LogD (pH = 7.4): -0.38954687
• Log P: -0.38954687
• 摩尔折射率: 99.547 cm^3
• 极化性: 37.306084 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.12
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1