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

• ChemBase编号: 832041
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H27N3O/c1-14-4-2-7-18(20-14)19(23)22-12-16-8-9-17(13-22)21(11-16)10-15-5-3-6-15/h2,4,7,15-17H,3,5-6,8-13H2,1H3/t16-,17-/m1/s1
• InChIKey: GEIHCXHKLIPZHW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(6-methylpyridin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0472364
• LogD (pH = 7.4): 0.48173806
• Log P: 2.2131379
• 摩尔折射率: 91.4069 cm^3
• 极化性: 35.47182 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3