6-methyl-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: 559998
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C#N)ccc(n3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H19N5OS/c1-12-2-3-13(6-19)17(21-12)22-7-14-4-5-16(9-22)23(18(14)24)8-15-10-25-11-20-15/h2-3,10-11,14,16H,4-5,7-9H2,1H3/t14-,16+/m0/s1
• InChIKey: JLBSPJJFBNBATB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-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: 6-methyl-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: 6-methyl-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): 1.6631764
• LogD (pH = 7.4): 1.6678883
• Log P: 1.6679487
• 摩尔折射率: 95.7998 cm^3
• 极化性: 36.053288 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: 0.77
• LOG S: -2.7
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3