methyl 2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 791714
• 分子式: C14H23N3O5
• 平均质量: 313.34952
• 单一同位素质量: 313.16377085
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCN1OCCCC1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H23N3O5/c1-21-13(19)10-11-14(20)15-5-8-17(11)12(18)4-7-16-6-2-3-9-22-16/h11H,2-10H2,1H3,(H,15,20)
• InChIKey: WBTBDIQPHDFGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.884291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6400799
• LogD (pH = 7.4): -1.6395314
• Log P: -1.6395242
• 摩尔折射率: 77.0138 cm^3
• 极化性: 30.588587 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.41
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6