N-[(2R,3R)-1'-(1H-indole-6-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 580759
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C30H30N4O3/c1-20(35)33-27-24-7-2-3-8-25(24)30(28(27)37-19-23-6-4-5-14-31-23)12-16-34(17-13-30)29(36)22-10-9-21-11-15-32-26(21)18-22/h2-11,14-15,18,27-28,32H,12-13,16-17,19H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: MDAFISHNWBMQED-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1H-indole-6-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(1H-indole-6-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(1H-indol-6-ylcarbonyl)-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.131342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7763498
• LogD (pH = 7.4): 2.7843845
• Log P: 2.7844887
• 摩尔折射率: 141.025 cm^3
• 极化性: 55.510548 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.46
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5