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

• ChemBase编号: 440659
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-23(2)21(27)22-11-20(26)25-13-15-7-8-18(25)14-24(12-15)19-9-16-5-3-4-6-17(16)10-19/h3-6,15,18-19H,7-14H2,1-2H3,(H,22,27)/t15-,18+/m0/s1
• InChIKey: AJFRIHQUSOJFPS-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.372467
• LogD (pH = 7.4): -0.9492365
• Log P: 0.9555828
• 摩尔折射率: 105.7518 cm^3
• 极化性: 40.690304 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.41
• LOG S: -3.96
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3