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

• ChemBase编号: 394370
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C28H33N3O2/c32-27(30-18-21-17-22-6-9-26(21)28(22)12-13-28)20-4-7-24(8-5-20)33-25-10-15-31(16-11-25)19-23-3-1-2-14-29-23/h1-9,14,21-22,25-26H,10-13,15-19H2,(H,30,32)/t21-,22-,26-/m1/s1
• InChIKey: IAAGVQHCVYFZGM-XLGIIRLISA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(pyridin-2-ylmethyl)piperidin-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: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]benzamide
• 别名: 4-{[1-(2-pyridinylmethyl)-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: 15.060212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3839712
• LogD (pH = 7.4): 2.8491685
• Log P: 3.046415
• 摩尔折射率: 130.658 cm^3
• 极化性: 50.370346 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7