2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 646089
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H27N3O/c24-20(14-19-13-17-2-3-18(19)12-17)23-9-1-8-22(10-11-23)15-16-4-6-21-7-5-16/h2-7,17-19H,1,8-15H2/t17-,18+,19+/m1/s1
• InChIKey: PMBKZESWDGJOKS-QYZOEREBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60267997
• LogD (pH = 7.4): 1.0549186
• Log P: 1.4368695
• 摩尔折射率: 97.2184 cm^3
• 极化性: 37.36222 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4