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

• ChemBase编号: 558156
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)[nH]cc2)C1CCC1
• InChI: InChI=1S/C21H25N3O2/c25-20(16-2-1-3-16)23-11-14-4-7-18(13-23)24(12-14)21(26)17-6-5-15-8-9-22-19(15)10-17/h5-6,8-10,14,16,18,22H,1-4,7,11-13H2/t14-,18+/m0/s1
• InChIKey: OGBSLJGNHVYQBC-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(1H-indole-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(1H-indole-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(1H-indol-6-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.052591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2384636
• LogD (pH = 7.4): 2.238465
• Log P: 2.238465
• 摩尔折射率: 100.1592 cm^3
• 极化性: 39.48668 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2