1-(morpholin-4-yl)-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 860349
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)N3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H26N4O3/c24-18(21-6-8-26-9-7-21)14-22-11-15-3-4-17(22)13-23(12-15)19(25)16-2-1-5-20-10-16/h1-2,5,10,15,17H,3-4,6-9,11-14H2/t15-,17-/m1/s1
• InChIKey: HDTZMWARWXDHQI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-(3-pyridinylcarbonyl)-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): -2.070218
• LogD (pH = 7.4): -0.75495684
• Log P: -0.62933606
• 摩尔折射率: 97.4191 cm^3
• 极化性: 37.47545 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3