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

• ChemBase编号: 854739
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)c2cnc(nc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-15-23-10-19(11-24-15)22(27)26-13-16-6-7-20(26)14-25(12-16)21-8-17-4-2-3-5-18(17)9-21/h2-5,10-11,16,20-21H,6-9,12-14H2,1H3/t16-,20+/m0/s1
• InChIKey: DVADPHPQWBPZIW-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-methylpyrimidine-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-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-methyl-5-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): -0.96543837
• LogD (pH = 7.4): 0.6966933
• Log P: 2.2912574
• 摩尔折射率: 106.4374 cm^3
• 极化性: 40.333603 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: 1.68
• LOG S: -3.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2