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

• ChemBase编号: 787915
• 分子式: C16H28N2O5
• 平均质量: 328.40392
• 单一同位素质量: 328.19982201
• SMILES: N1(C(=O)CCOC)CC(C2(CC1)CCN(CC(=O)O)CC2)CO
• Canonical SMILES: COCCC(=O)N1CCC2(C(C1)CO)CCN(CC2)CC(=O)O
• InChI: InChI=1S/C16H28N2O5/c1-23-9-2-14(20)18-8-5-16(13(10-18)12-19)3-6-17(7-4-16)11-15(21)22/h13,19H,2-12H2,1H3,(H,21,22)
• InChIKey: LNRPUPICMCOOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.768637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.121716
• LogD (pH = 7.4): -4.1230483
• Log P: -4.121709
• 摩尔折射率: 85.4888 cm^3
• 极化性: 33.37997 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -4.28
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6