3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide

• ChemBase编号: 519667
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)C1CC1
• InChI: InChI=1S/C26H32N2O3/c29-24(27-16-19-14-20-6-7-23(19)26(20)10-11-26)18-2-1-3-22(15-18)31-21-8-12-28(13-9-21)25(30)17-4-5-17/h1-3,6-7,15,17,19-21,23H,4-5,8-14,16H2,(H,27,29)/t19-,20-,23-/m1/s1
• InChIKey: LLRRORGDBRVPJN-TXTKFYIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.597678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4648328
• LogD (pH = 7.4): 2.464833
• Log P: 2.4648333
• 摩尔折射率: 120.3949 cm^3
• 极化性: 46.149967 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.31
• LOG S: -4.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6