3-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 764353
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N1CCC3(CC1)CCC(=O)NCC3)c2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H25N3O4/c24-17-3-4-20(5-8-21-17)6-9-23(10-7-20)19(26)12-14-1-2-16-15(11-14)22-18(25)13-27-16/h1-2,11H,3-10,12-13H2,(H,21,24)(H,22,25)
• InChIKey: MCVVMCNBIXSFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.593441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.017700251
• LogD (pH = 7.4): -0.017726202
• Log P: -0.01769977
• 摩尔折射率: 100.7687 cm^3
• 极化性: 38.254288 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.42
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2