1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 638130
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C(N2CCOCC2)(C)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H28N2O3/c1-13(2)10-16(11-15(13,5)19)12(18)14(3,4)17-6-8-20-9-7-17/h19H,6-11H2,1-5H3/t15-/m0/s1
• InChIKey: VMJPYOBNRYWOLW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: (3R)-3,4,4-trimethyl-1-[2-methyl-2-(4-morpholinyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04088413
• LogD (pH = 7.4): 0.5877346
• Log P: 0.6019436
• 摩尔折射率: 78.2264 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2