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

• ChemBase编号: 819501
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCOCC3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O3/c24-18(22-7-9-26-10-8-22)14-21-11-15-4-5-17(13-21)23(19(15)25)12-16-3-1-2-6-20-16/h1-3,6,15,17H,4-5,7-14H2/t15-,17+/m0/s1
• InChIKey: LWBHOJDRSWDAHE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(morpholin-4-yl)-2-oxoethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(morpholin-4-yl)-2-oxoethyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(4-morpholinyl)-2-oxoethyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8576128
• LogD (pH = 7.4): -0.654168
• Log P: -0.56399584
• 摩尔折射率: 96.241 cm^3
• 极化性: 37.683483 Å^3
• 极化表面积: 65.98 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: 0.18
• LOG S: -1.98
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4