N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 579947
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)CC(C1)CNC(=O)CCN1OCCCC1)C1CCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H29N3O3/c21-16(7-9-19-8-3-4-10-23-19)18-12-14-11-17(22)20(13-14)15-5-1-2-6-15/h14-15H,1-13H2,(H,18,21)
• InChIKey: IVQMVCHOWFPXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.879885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17282344
• LogD (pH = 7.4): -0.17205176
• Log P: -0.17204191
• 摩尔折射率: 87.5922 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6