(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 417474
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-22-24-11-19(12-25-22)23(28)27-14-16-7-8-20(27)15-26(13-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,11-12,16,20-21H,2,7-10,13-15H2,1H3/t16-,20+/m0/s1
• InChIKey: VRZZDNNGUOKMIU-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-ethylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31532782
• LogD (pH = 7.4): 1.347531
• Log P: 2.9402273
• 摩尔折射率: 111.0643 cm^3
• 极化性: 42.175613 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3