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

• ChemBase编号: 693753
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(=O)N2CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c24-19(22-7-9-25-10-8-22)15-23-12-16-4-5-18(23)14-21(11-16)13-17-3-1-2-6-20-17/h1-3,6,16,18H,4-5,7-15H2/t16-,18+/m0/s1
• InChIKey: PETPIIDYIRMZCU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-(2-pyridinylmethyl)-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): -2.4206457
• LogD (pH = 7.4): -0.6353469
• Log P: 0.09554015
• 摩尔折射率: 96.5678 cm^3
• 极化性: 37.97723 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: 0.36
• LOG S: -0.72
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4