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

• ChemBase编号: 604639
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c1-2-23-10-7-18(22)21-13-16-3-4-17(21)14-20(12-16)11-15-5-8-19-9-6-15/h5-6,8-9,16-17H,2-4,7,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: FDZWFDVHDFCIAR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-ethoxypropanoyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.03

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8940684
• LogD (pH = 7.4): -0.11839484
• Log P: 0.76076937
• 摩尔折射率: 90.4879 cm^3
• 极化性: 35.33492 Å^3
• 极化表面积: 45.67 Å^2