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

• ChemBase编号: 731883
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CC(N1CCOCC1)(C)C)C)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C16H30N2O2/c1-13-10-17(12-16(13,19)14-4-5-14)11-15(2,3)18-6-8-20-9-7-18/h13-14,19H,4-12H2,1-3H3/t13-,16+/m1/s1
• InChIKey: OCUUBMWGWYQRNB-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9571495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3772967
• LogD (pH = 7.4): -1.7716483
• Log P: 1.1292347
• 摩尔折射率: 81.2456 cm^3
• 极化性: 32.37603 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.25
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4