N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-cyclopentylbutanediamide

• ChemBase编号: 734260
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1=C[C@@H]2C[C@H]1[C@@H](C2)CCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H28N2O2/c21-17(7-8-18(22)20-16-3-1-2-4-16)19-10-9-15-12-13-5-6-14(15)11-13/h5-6,13-16H,1-4,7-12H2,(H,19,21)(H,20,22)/t13-,14+,15-/m1/s1
• InChIKey: PYJDXRCMEVWNQK-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-cyclopentylbutanediamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-cyclopentylsuccinamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.5223675
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5744059
• LogD (pH = 7.4): 1.574406
• Log P: 1.574406
• 摩尔折射率: 87.6216 cm^3
• 极化性: 33.871086 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.54
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7