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

• ChemBase编号: 540313
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C14H21N5O2S/c15-14(21)16-3-13(20)19-5-10-1-2-12(19)7-18(4-10)6-11-8-22-9-17-11/h8-10,12H,1-7H2,(H3,15,16,21)/t10-,12+/m0/s1
• InChIKey: XARXONRQLRQBJN-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethylurea
• 别名: N-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}urea (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.87

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.515044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4967756
• LogD (pH = 7.4): -1.2455707
• Log P: -1.1398214
• 摩尔折射率: 82.9098 cm^3
• 极化性: 32.066624 Å^3
• 极化表面积: 91.56 Å^2