(3R)-3,4,4-trimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 700075
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6O2/c1-15(2)11-21(12-16(15,3)24)14(23)13-10-22(19-18-13)9-8-20-6-4-17-5-7-20/h10,17,24H,4-9,11-12H2,1-3H3/t16-/m0/s1
• InChIKey: HVSBEAQQXWZLRL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-({1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1573515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.449442
• LogD (pH = 7.4): -2.1270354
• Log P: -0.3028594
• 摩尔折射率: 102.8491 cm^3
• 极化性: 35.2163 Å^3
• 极化表面积: 86.52 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: 6
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.41
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4