(1S,3R)-N-ethyl-2,2,3-trimethyl-3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]cyclopentane-1-carboxamide

• ChemBase编号: 859474
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: [C@@]1(C(=O)N2CCN(CC2)CC=C)(C([C@@H](C(=O)NCC)CC1)(C)C)C
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)[C@]1(C)CC[C@@H](C1(C)C)C(=O)NCC
• InChI: InChI=1S/C19H33N3O2/c1-6-10-21-11-13-22(14-12-21)17(24)19(5)9-8-15(18(19,3)4)16(23)20-7-2/h6,15H,1,7-14H2,2-5H3,(H,20,23)/t15-,19+/m1/s1
• InChIKey: QZRUTTIMPZRRRI-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-ethyl-2,2,3-trimethyl-3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-ethyl-2,2,3-trimethyl-3-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-[(4-allylpiperazin-1-yl)carbonyl]-N-ethyl-2,2,3-trimethylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77979046
• LogD (pH = 7.4): 1.7542058
• Log P: 1.8037332
• 摩尔折射率: 97.3054 cm^3
• 极化性: 37.967125 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5