{2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea

• ChemBase编号: 856891
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N)CCC2)Cc1cnccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O3/c19-17(26)21-10-16(25)22-8-2-5-18(12-22)6-4-15(24)23(13-18)11-14-3-1-7-20-9-14/h1,3,7,9H,2,4-6,8,10-13H2,(H3,19,21,26)
• InChIKey: ZNNHCKSRUGPERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethylurea
• 别名: N-{2-oxo-2-[9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.769168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5467879
• LogD (pH = 7.4): -1.4755231
• Log P: -1.4745135
• 摩尔折射率: 95.2033 cm^3
• 极化性: 36.726562 Å^3
• 极化表面积: 108.63 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: 2
• Log P: -1.09
• LOG S: -0.9
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4