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

• ChemBase编号: 791112
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCCN1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCCN1CCOCC1
• InChI: InChI=1S/C16H30N2O3/c1-13(2)16(20)12-18(11-14(16)3)15(19)5-4-6-17-7-9-21-10-8-17/h13-14,20H,4-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: GFJUSMJYMSXCFP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[4-(4-morpholinyl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1770084
• LogD (pH = 7.4): 0.31028703
• Log P: 0.52123106
• 摩尔折射率: 83.1263 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5