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

• ChemBase编号: 483918
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(C1CCN(CC(=O)N)CC1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H27N3O2/c18-16(21)11-20-7-4-13(5-8-20)17(22)19-6-3-15-10-12-1-2-14(15)9-12/h1-2,12-15H,3-11H2,(H2,18,21)(H,19,22)/t12-,14+,15-/m1/s1
• InChIKey: KZTSYRAWLQEVTD-VHDGCEQUSA-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}-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(carbamoylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.695484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7001317
• LogD (pH = 7.4): -0.13571008
• Log P: 0.13577443
• 摩尔折射率: 87.2293 cm^3
• 极化性: 33.559223 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6