(1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 364599
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(CC(N3CCOCC3)(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,25-9-11-27-12-10-25)16-24-14-17-3-4-19(24)15-23(13-17)20(26)18-5-7-22-8-6-18/h5-8,17,19H,3-4,9-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ABAVZDXQSAQXTH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[2-methyl-2-(4-morpholinyl)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.290466
• LogD (pH = 7.4): -0.69212943
• Log P: 0.9680673
• 摩尔折射率: 106.795 cm^3
• 极化性: 41.445274 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4