2-[7-(hydroxymethyl)-9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

• ChemBase编号: 816482
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(CC(C2(CC1)CCN(CC(=O)O)CC2)CO)c1ccncc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)O)c1ccncc1
• InChI: InChI=1S/C17H25N3O3/c21-13-14-11-20(15-1-6-18-7-2-15)10-5-17(14)3-8-19(9-4-17)12-16(22)23/h1-2,6-7,14,21H,3-5,8-13H2,(H,22,23)
• InChIKey: IGQLWXOXDAQTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(hydroxymethyl)-9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
• IUPAC传统名: [7-(hydroxymethyl)-9-(pyridin-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
• 别名: [7-(hydroxymethyl)-9-pyridin-4-yl-3,9-diazaspiro[5.5]undec-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.701598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7145727
• LogD (pH = 7.4): -3.3148658
• Log P: -2.411822
• 摩尔折射率: 88.4064 cm^3
• 极化性: 33.881443 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.87
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4