(1S,5R)-6-methyl-3-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 678915
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-22-17-3-2-16(18(22)25)12-24(13-17)20(27)15-6-10-23(11-7-15)19(26)14-4-8-21-9-5-14/h4-5,8-9,15-17H,2-3,6-7,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: GALGGCMWXIBELB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-isonicotinoylpiperidin-4-yl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4781175
• LogD (pH = 7.4): -0.47528058
• Log P: -0.47524428
• 摩尔折射率: 100.3151 cm^3
• 极化性: 38.317265 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.26
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2