N-{2-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl}acetamide

• ChemBase编号: 826928
• 分子式: C16H29N3O4
• 平均质量: 327.41916
• 单一同位素质量: 327.21580642
• SMILES: N1(C(=O)CNC(=O)C)CCC2(C(CN(CC2)CCO)CO)CC1
• Canonical SMILES: OCCN1CCC2(C(C1)CO)CCN(CC2)C(=O)CNC(=O)C
• InChI: InChI=1S/C16H29N3O4/c1-13(22)17-10-15(23)19-6-3-16(4-7-19)2-5-18(8-9-20)11-14(16)12-21/h14,20-21H,2-12H2,1H3,(H,17,22)
• InChIKey: RCLJHLQDMPPEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[9-(2-hydroxyethyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.200231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.002747
• LogD (pH = 7.4): -4.4929376
• Log P: -2.7279344
• 摩尔折射率: 87.3472 cm^3
• 极化性: 33.9785 Å^3
• 极化表面积: 93.11 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: 3
• Log P: -1.47
• LOG S: -1.64
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5