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

• ChemBase编号: 846254
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ncncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-15-21(10-23-14-24-15)22(27)26-12-16-6-7-19(26)13-25(11-16)20-8-17-4-2-3-5-18(17)9-20/h2-5,10,14,16,19-20H,6-9,11-13H2,1H3/t16-,19+/m0/s1
• InChIKey: LIKHHDMMKYYBCD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-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-(4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-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): -1.178582
• LogD (pH = 7.4): 0.4267741
• Log P: 2.0090938
• 摩尔折射率: 106.4045 cm^3
• 极化性: 40.33278 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: 1.86
• LOG S: -3.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2