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

• ChemBase编号: 618106
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C23H25N5O/c29-23(18-6-8-21-22(11-18)25-26-24-21)28-13-15-5-7-19(28)14-27(12-15)20-9-16-3-1-2-4-17(16)10-20/h1-4,6,8,11,15,19-20H,5,7,9-10,12-14H2,(H,24,25,26)/t15-,19+/m0/s1
• InChIKey: HHYAPSHEGNSAGS-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.106806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0032378116
• LogD (pH = 7.4): 1.582171
• Log P: 2.0904462
• 摩尔折射率: 113.1488 cm^3
• 极化性: 43.805782 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2