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

• ChemBase编号: 782757
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-24-22-12-19(8-9-25-22)23(28)27-14-16-6-7-20(27)15-26(13-16)21-10-17-4-2-3-5-18(17)11-21/h2-5,8-9,12,16,20-21H,6-7,10-11,13-15H2,1H3,(H,24,25)/t16-,20+/m0/s1
• InChIKey: QSZIAQBJGMRMLQ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58823407
• LogD (pH = 7.4): 1.0919644
• Log P: 2.6507971
• 摩尔折射率: 113.4991 cm^3
• 极化性: 42.44026 Å^3
• 极化表面积: 48.47 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: 2.85
• LOG S: -4.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3