7-(oxan-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 729981
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)CN1CCCC1=O
• InChI: InChI=1S/C19H29N3O4/c23-16-3-1-8-20(16)13-17(24)21-10-7-19(14-21)6-2-9-22(18(19)25)15-4-11-26-12-5-15/h15H,1-14H2
• InChIKey: ZORLFUWYRRBFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-oxopyrrolidin-1-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.468494
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3244473
• LogD (pH = 7.4): -1.3244452
• Log P: -1.3244452
• 摩尔折射率: 95.9432 cm^3
• 极化性: 37.19606 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.52
• LOG S: -2.72
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3