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

• ChemBase编号: 705045
• 分子式: C16H32N2O
• 平均质量: 268.43808
• 单一同位素质量: 268.25146365
• SMILES: N1(CC([C@](C1)(O)C)(C)C)CC(N1CCCCC1)(C)C
• Canonical SMILES: CC(N1CCCCC1)(CN1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C16H32N2O/c1-14(2)11-17(13-16(14,5)19)12-15(3,4)18-9-7-6-8-10-18/h19H,6-13H2,1-5H3/t16-/m0/s1
• InChIKey: QTDGLZVLXKGBFO-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9778194
• LogD (pH = 7.4): -0.4909722
• Log P: 2.2666836
• 摩尔折射率: 81.4626 cm^3
• 极化性: 32.42817 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3