(3R)-3,4,4-trimethyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-ol

• ChemBase编号: 470875
• 分子式: C15H30N2O2
• 平均质量: 270.4109
• 单一同位素质量: 270.23072821
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(N1CCOCC1)(C)C
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C15H30N2O2/c1-13(2)10-16(12-15(13,5)18)11-14(3,4)17-6-8-19-9-7-17/h18H,6-12H2,1-5H3/t15-/m0/s1
• InChIKey: KDFRTGCALHAKRO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.178405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2765255
• LogD (pH = 7.4): -1.3304561
• Log P: 1.1978168
• 摩尔折射率: 78.3951 cm^3
• 极化性: 31.263403 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3