(1S,5R)-3-cyclobutanecarbonyl-6-(1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 498528
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[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)c1cc2c([nH]1)cccc2)C1CCC1
• InChI: InChI=1S/C21H25N3O2/c25-20(15-5-3-6-15)23-11-14-8-9-17(13-23)24(12-14)21(26)19-10-16-4-1-2-7-18(16)22-19/h1-2,4,7,10,14-15,17,22H,3,5-6,8-9,11-13H2/t14-,17+/m0/s1
• InChIKey: TWIDGNAFKWHDQX-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.322208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.158465
• LogD (pH = 7.4): 2.1584618
• Log P: 2.1584663
• 摩尔折射率: 100.0367 cm^3
• 极化性: 39.491447 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: 1.02
• LOG S: -2.63
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2