(1S,3R)-N-ethyl-3-{2-[methyl(phenyl)amino]acetamido}-N-(oxan-4-yl)cyclopentane-1-carboxamide

• ChemBase编号: 848847
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N(C1CCOCC1)CC)[C@@H]1C[C@H](NC(=O)CN(c2ccccc2)C)CC1
• Canonical SMILES: CCN(C(=O)[C@H]1CC[C@H](C1)NC(=O)CN(c1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-3-25(20-11-13-28-14-12-20)22(27)17-9-10-18(15-17)23-21(26)16-24(2)19-7-5-4-6-8-19/h4-8,17-18,20H,3,9-16H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: ILQCRHJLOCPVDR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-ethyl-3-{2-[methyl(phenyl)amino]acetamido}-N-(oxan-4-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-ethyl-3-{2-[methyl(phenyl)amino]acetamido}-N-(oxan-4-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-ethyl-3-[(N-methyl-N-phenylglycyl)amino]-N-(tetrahydro-2H-pyran-4-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.632045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5118537
• LogD (pH = 7.4): 1.5118563
• Log P: 1.5118564
• 摩尔折射率: 110.7829 cm^3
• 极化性: 42.58856 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7