(1S,5R)-3-(morpholine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 531494
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)N2CCOCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-17-14-4-5-16(22(17)12-15-3-1-2-6-19-15)13-21(11-14)18(24)20-7-9-25-10-8-20/h1-3,6,14,16H,4-5,7-13H2/t14-,16+/m0/s1
• InChIKey: YXJQVJIFSGIKLY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(morpholine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(morpholine-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-morpholinylcarbonyl)-6-(2-pyridinylmethyl)-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): -0.3593607
• LogD (pH = 7.4): -0.34191507
• Log P: -0.3416877
• 摩尔折射率: 91.2821 cm^3
• 极化性: 35.469574 Å^3
• 极化表面积: 65.98 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: -0.43
• LOG S: -1.35
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2