1-(furan-2-ylmethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]piperidine-4-carboxamide

• ChemBase编号: 545260
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C21H28N2O2/c24-20(15-5-9-23(10-6-15)14-18-2-1-11-25-18)22-13-16-12-17-3-4-19(16)21(17)7-8-21/h1-4,11,15-17,19H,5-10,12-14H2,(H,22,24)/t16-,17-,19-/m1/s1
• InChIKey: GMEDZXJMLCEQMF-ZHALLVOQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.527028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72520244
• LogD (pH = 7.4): 1.0456553
• Log P: 2.0061789
• 摩尔折射率: 98.8695 cm^3
• 极化性: 38.073692 Å^3
• 极化表面积: 45.48 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: 2.18
• LOG S: -3.54
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5