4,6-dimethyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 595034
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H21N5OS/c1-12-5-13(2)22-18(17(12)6-20)23-7-14-3-4-16(9-23)24(19(14)25)8-15-10-26-11-21-15/h5,10-11,14,16H,3-4,7-9H2,1-2H3/t14-,16+/m0/s1
• InChIKey: JRJSMSAHHQTDHM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1373641
• LogD (pH = 7.4): 2.1807868
• Log P: 2.18137
• 摩尔折射率: 100.841 cm^3
• 极化性: 37.81252 Å^3
• 极化表面积: 73.12 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: 1.23
• LOG S: -3.19
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3