2-[1-(hydroxymethyl)-9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid

• ChemBase编号: 514667
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(C2(CC1)CCN(Cc1cc(ccc1)C)CC2)CO)CC(=O)O
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccc(c1)C)CC(=O)O
• InChI: InChI=1S/C20H30N2O3/c1-16-3-2-4-17(11-16)12-21-8-5-20(6-9-21)7-10-22(14-19(24)25)13-18(20)15-23/h2-4,11,18,23H,5-10,12-15H2,1H3,(H,24,25)
• InChIKey: QKQCSCJIEWCAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(hydroxymethyl)-9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
• IUPAC传统名: [1-(hydroxymethyl)-9-[(3-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
• 别名: [1-(hydroxymethyl)-9-(3-methylbenzyl)-3,9-diazaspiro[5.5]undec-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7145402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.110722
• LogD (pH = 7.4): -2.3743577
• Log P: -1.3399659
• 摩尔折射率: 99.7186 cm^3
• 极化性: 38.75476 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -5.21
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5