(1S,3R)-N1-[2-(benzyloxy)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 758032
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1([C@@](C(=O)NCCOCc2ccccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCOCc1ccccc1)C
• InChI: InChI=1S/C21H32N2O3/c1-20(2)17(18(24)23(4)5)11-12-21(20,3)19(25)22-13-14-26-15-16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3,(H,22,25)/t17-,21+/m0/s1
• InChIKey: CXCPWSFPFPLRTF-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[2-(benzyloxy)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[2-(benzyloxy)ethyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[2-(benzyloxy)ethyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.807265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.546052
• LogD (pH = 7.4): 2.5460534
• Log P: 2.5460534
• 摩尔折射率: 103.0001 cm^3
• 极化性: 40.326702 Å^3
• 极化表面积: 58.64 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: 2.28
• LOG S: -3.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7