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

• ChemBase编号: 755088
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O3S/c23-15-3-4-21(17(25)19-15)9-16(24)22-6-12-1-2-14(22)8-20(5-12)7-13-10-26-11-18-13/h3-4,10-12,14H,1-2,5-9H2,(H,19,23,25)/t12-,14+/m0/s1
• InChIKey: NJGBBWKBWODWJX-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.97
• LOG S: -2.42
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 95.7365 cm^3
• 极化性: 36.718758 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.747365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9882544
• LogD (pH = 7.4): -0.7389528
• Log P: -0.6312786