1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 826555
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: N1(C(=O)CCN2OCCCC2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CCN1CCCCO1)N(C)C
• InChI: InChI=1S/C14H27N3O3/c1-15(2)12-9-13(11-18)17(10-12)14(19)5-7-16-6-3-4-8-20-16/h12-13,18H,3-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SBAIGDQOXJWYHS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: {(2S,4R)-4-(dimethylamino)-1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.091598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9746964
• LogD (pH = 7.4): -2.22289
• Log P: -1.099051
• 摩尔折射率: 77.4291 cm^3
• 极化性: 30.650293 Å^3
• 极化表面积: 56.25 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: 0.68
• LOG S: -1.86
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5