9-(cyclopropanesulfonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 426349
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1)C1CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H27N3O3S/c23-18-5-7-19(15-21(18)11-6-16-2-1-10-20-14-16)8-12-22(13-9-19)26(24,25)17-3-4-17/h1-2,10,14,17H,3-9,11-13,15H2
• InChIKey: TZSHANLLMUIWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropanesulfonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(cyclopropanesulfonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(cyclopropylsulfonyl)-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27117014
• LogD (pH = 7.4): 0.3607455
• Log P: 0.36205083
• 摩尔折射率: 99.6919 cm^3
• 极化性: 39.56909 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.58
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4