(1R,5R)-6-(cyclobutylmethyl)-3-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 329836
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H25N3O/c21-17(16-5-2-8-18-16)20-11-14-6-7-15(12-20)19(10-14)9-13-3-1-4-13/h2,5,8,13-15,18H,1,3-4,6-7,9-12H2/t14-,15-/m1/s1
• InChIKey: BKWNUPZCMRPBPQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.758137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4024138
• LogD (pH = 7.4): 0.04328744
• Log P: 1.9134752
• 摩尔折射率: 83.9806 cm^3
• 极化性: 32.310726 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.95
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3