2-[7-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

• ChemBase编号: 585552
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(CC(C2(CC1)CCN(CC(=O)O)CC2)CO)Cc1ncc[nH]1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C16H26N4O3/c21-12-13-9-20(10-14-17-4-5-18-14)8-3-16(13)1-6-19(7-2-16)11-15(22)23/h4-5,13,21H,1-3,6-12H2,(H,17,18)(H,22,23)
• InChIKey: RMHKAARRRMBVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
• IUPAC传统名: [7-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
• 别名: [7-(hydroxymethyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetic acid

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -0.68
• LOG S: -3.04
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -5.331532
• LogD (pH = 7.4): -3.9578292
• Log P: -3.7878563
• 摩尔折射率: 86.9592 cm^3
• 极化性: 33.838024 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.7219701
• 质子受体: 6
• 质子供体: 3