N-{1,9-dioxaspiro[5.5]undecan-4-yl}-N'-phenylethanediamide

• ChemBase编号: 830837
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C(=O)(C(=O)Nc1ccccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(C(=O)NC1CCOC2(C1)CCOCC2)Nc1ccccc1
• InChI: InChI=1S/C17H22N2O4/c20-15(18-13-4-2-1-3-5-13)16(21)19-14-6-9-23-17(12-14)7-10-22-11-8-17/h1-5,14H,6-12H2,(H,18,20)(H,19,21)
• InChIKey: FWONMKHGHGAREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-N'-phenylethanediamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-N'-phenylethanediamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-N'-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 11.248717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43342397
• LogD (pH = 7.4): 0.4333665
• Log P: 0.43342468
• 摩尔折射率: 86.2754 cm^3
• 极化性: 32.950695 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.35
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3