butyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 427700
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)OCCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H25N3O3/c1-2-3-9-24-18(23)21-12-14-6-7-16(21)13-20(11-14)17(22)15-5-4-8-19-10-15/h4-5,8,10,14,16H,2-3,6-7,9,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: OITLVDNMBGCQQU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: butyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: butyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: butyl (1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6359175
• LogD (pH = 7.4): 1.6407934
• Log P: 1.640856
• 摩尔折射率: 90.4128 cm^3
• 极化性: 34.830532 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.52
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5