N-{4-[({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 491044
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1=C[C@@H]2C[C@H]1[C@@H](C2)CCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H28N2O2/c1-2-3-20(24)23-19-8-5-15(6-9-19)14-21(25)22-11-10-18-13-16-4-7-17(18)12-16/h4-9,16-18H,2-3,10-14H2,1H3,(H,22,25)(H,23,24)/t16-,17+,18-/m1/s1
• InChIKey: WAAWOZATVYIYNZ-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-{4-[2-({2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-oxoethyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.173174
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1952627
• LogD (pH = 7.4): 3.1952624
• Log P: 3.1952627
• 摩尔折射率: 102.409 cm^3
• 极化性: 38.65568 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.43
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8