1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 645223
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-26-22-14-20-7-2-6-19(20)13-21(22)17-25-10-4-9-24(11-12-25)16-18-5-3-8-23-15-18/h3,5,8,13-15H,2,4,6-7,9-12,16-17H2,1H3
• InChIKey: JDFYJCVJEWICJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08428091
• LogD (pH = 7.4): 1.8451521
• Log P: 3.178537
• 摩尔折射率: 107.3163 cm^3
• 极化性: 41.41696 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.76
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5