{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}urea

• ChemBase编号: 442095
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O2/c20-19(25)21-9-18(24)23-11-13-5-6-16(23)12-22(10-13)17-7-14-3-1-2-4-15(14)8-17/h1-4,13,16-17H,5-12H2,(H3,20,21,25)/t13-,16+/m0/s1
• InChIKey: RQRWXCQUPAHSGA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethylurea
• 别名: N-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.99579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8198192
• LogD (pH = 7.4): -1.3965884
• Log P: 0.5082307
• 摩尔折射率: 95.9584 cm^3
• 极化性: 37.0113 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3