2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 341737
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c1-17-16-23-10-9-21(17)24-11-4-12-25(14-13-24)22(26)15-19-8-7-18-5-2-3-6-20(18)19/h2-3,5-6,9-10,16,19H,4,7-8,11-15H2,1H3
• InChIKey: XYSPNGYJTOABSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1421692
• LogD (pH = 7.4): 2.202368
• Log P: 3.1266353
• 摩尔折射率: 105.6681 cm^3
• 极化性: 40.0192 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3