2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 442967
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H25N5O2S/c1-12-17(19(26)22-13(2)21-12)5-18(25)24-7-14-3-4-16(24)9-23(6-14)8-15-10-27-11-20-15/h10-11,14,16H,3-9H2,1-2H3,(H,21,22,26)/t14-,16+/m0/s1
• InChIKey: LCWBTQZIMILXPH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.219236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6721672
• LogD (pH = 7.4): -0.3882635
• Log P: -0.26478082
• 摩尔折射率: 104.5782 cm^3
• 极化性: 39.851807 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.3
• LOG S: -3.59
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4