8-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 423642
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H23N3O5/c23-16(21-9-3-7-19(8-11-21)13-20-18(25)27-19)6-10-22-14-4-1-2-5-15(14)26-12-17(22)24/h1-2,4-5H,3,6-13H2,(H,20,25)
• InChIKey: LWLGFXTZOBVETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.970756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10699257
• LogD (pH = 7.4): -0.10699349
• Log P: -0.10699245
• 摩尔折射率: 95.355 cm^3
• 极化性: 37.15414 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3