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

• ChemBase编号: 371543
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1([C@@](C(=O)NCCc2occc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCc1ccco1)N(C)C
• InChI: InChI=1S/C18H28N2O3/c1-17(2)14(15(21)20(4)5)8-10-18(17,3)16(22)19-11-9-13-7-6-12-23-13/h6-7,12,14H,8-11H2,1-5H3,(H,19,22)/t14-,18+/m0/s1
• InChIKey: WMPNNUMOVSJGRJ-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.463126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7132338
• LogD (pH = 7.4): 1.7132353
• Log P: 1.7132354
• 摩尔折射率: 89.2129 cm^3
• 极化性: 34.671085 Å^3
• 极化表面积: 62.55 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: 1.58
• LOG S: -2.89
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5