2-methyl-9-[2-(oxolan-2-ylmethoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 655740
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCC1OCCC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)COCC1CCCO1
• InChI: InChI=1S/C17H28N2O4/c1-18-13-17(5-4-15(18)20)6-8-19(9-7-17)16(21)12-22-11-14-3-2-10-23-14/h14H,2-13H2,1H3
• InChIKey: KIXSPNIXBUJUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(oxolan-2-ylmethoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(oxolan-2-ylmethoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(tetrahydro-2-furanylmethoxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.819115
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4539255
• LogD (pH = 7.4): -0.45392537
• Log P: -0.45392537
• 摩尔折射率: 86.1295 cm^3
• 极化性: 33.705 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4