(1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 545239
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H22N4O2/c1-21-10-2-3-17(21)19(25)23-12-14-4-5-16(23)13-22(11-14)18(24)15-6-8-20-9-7-15/h2-3,6-10,14,16H,4-5,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: AKOHZBPFJGJBNP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrrole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrrole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(1-methyl-1H-pyrrol-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): 0.77255166
• LogD (pH = 7.4): 0.7753656
• Log P: 0.7754016
• 摩尔折射率: 95.1191 cm^3
• 极化性: 35.611767 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -1.39
• LOG S: -1.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2