1-{4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase编号: 847521
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(CC([C@](CC1)(O)C)(C)C)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCCN1CCCC1=O
• InChI: InChI=1S/C16H28N2O3/c1-15(2)12-18(11-8-16(15,3)21)14(20)7-5-10-17-9-4-6-13(17)19/h21H,4-12H2,1-3H3/t16-/m0/s1
• InChIKey: NZFZHUAFFFJCHH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14155558
• LogD (pH = 7.4): -0.1415551
• Log P: -0.14155506
• 摩尔折射率: 81.431 cm^3
• 极化性: 31.797655 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4