(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 671181
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-15-9-22(25-16(2)24-15)23(28)27-13-17-7-8-20(27)14-26(12-17)21-10-18-5-3-4-6-19(18)11-21/h3-6,9,17,20-21H,7-8,10-14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: CIJMOAKYZSYRTC-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2,6-dimethyl-4-pyrimidinyl)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): -0.39105824
• LogD (pH = 7.4): 1.2622688
• Log P: 2.8790982
• 摩尔折射率: 110.6569 cm^3
• 极化性: 42.101643 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2