N-[(2R,3R)-1'-(4-ethenylbenzoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 467869
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1ccc(C=C)cc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C31H33N3O3/c1-3-22-11-13-24(14-12-22)30(36)34-18-15-31(16-19-34)26-10-6-5-9-25(26)28(33-27(35)4-2)29(31)37-21-23-8-7-17-32-20-23/h3,5-14,17,20,28-29H,1,4,15-16,18-19,21H2,2H3,(H,33,35)/t28-,29+/m1/s1
• InChIKey: BTRKNGHAFGWUNR-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(4-ethenylbenzoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-(4-ethenylbenzoyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-1'-(4-vinylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.0295725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9813452
• LogD (pH = 7.4): 4.0406666
• Log P: 4.041493
• 摩尔折射率: 144.7739 cm^3
• 极化性: 55.65723 Å^3
• 极化表面积: 71.53 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: 3.22
• LOG S: -6.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6