9-[2-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 431168
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(=O)n(cc[nH]1)CCN1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)CCn1cc[nH]c1=O
• InChI: InChI=1S/C21H29N5O2/c27-19-4-6-21(17-26(19)11-5-18-3-1-2-9-22-18)7-12-24(13-8-21)15-16-25-14-10-23-20(25)28/h1-3,9-10,14H,4-8,11-13,15-17H2,(H,23,28)
• InChIKey: NXTOJKBDJIBTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxo-3H-imidazol-1-yl)ethyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)ethyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.861339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2470965
• LogD (pH = 7.4): -0.4383936
• Log P: 0.58427405
• 摩尔折射率: 107.0554 cm^3
• 极化性: 41.551258 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.62
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6