1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 373581
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: N1(C(=O)CCN2OCCCC2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C14H26N2O4/c1-11(2)20-13-10-15(9-12(13)17)14(18)5-7-16-6-3-4-8-19-16/h11-13,17H,3-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: QMLRNDXABQITSM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: (3S*,4S*)-4-isopropoxy-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45187077
• LogD (pH = 7.4): -0.45125586
• Log P: -0.4512478
• 摩尔折射率: 74.7555 cm^3
• 极化性: 29.841877 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.54
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5