(1S,5R)-6-(1H-indole-6-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 523553
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H27N3O2/c25-21(17-3-2-16-5-8-22-20(16)11-17)24-13-15-1-4-19(24)14-23(12-15)18-6-9-26-10-7-18/h2-3,5,8,11,15,18-19,22H,1,4,6-7,9-10,12-14H2/t15-,19+/m0/s1
• InChIKey: PTBDDMSZKWZKEI-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-6-ylcarbonyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.052603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5171024
• LogD (pH = 7.4): 0.0051809065
• Log P: 1.7483921
• 摩尔折射率: 102.3633 cm^3
• 极化性: 40.50421 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.27
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 2