2-methoxy-4-[(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: 353829
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: N1(C(=O)[C@@H]2CN(c3c(c(ncc3)OC)C#N)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H19N5O2S/c1-25-17-15(6-19)16(4-5-20-17)22-7-12-2-3-14(9-22)23(18(12)24)8-13-10-26-11-21-13/h4-5,10-12,14H,2-3,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: BHNZFMSGMDYSJX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(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: 2-methoxy-4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.376788
• LogD (pH = 7.4): 1.3788805
• Log P: 1.3789072
• 摩尔折射率: 97.6715 cm^3
• 极化性: 36.8391 Å^3
• 极化表面积: 82.35 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -3.12
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 4