N-[(2R,3R)-2-methoxy-1'-(3-phenylprop-2-ynoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 659425
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)C#Cc1ccccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)C#Cc1ccccc1)cccc2
• InChI: InChI=1S/C29H27N3O3/c1-35-27-26(31-28(34)24-13-7-8-18-30-24)22-11-5-6-12-23(22)29(27)16-19-32(20-17-29)25(33)15-14-21-9-3-2-4-10-21/h2-13,18,26-27H,16-17,19-20H2,1H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: WUNNKKHCSBIVBT-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-phenylprop-2-ynoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-phenylprop-2-ynoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-phenyl-2-propynoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.316028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6411648
• LogD (pH = 7.4): 3.6411767
• Log P: 3.6411815
• 摩尔折射率: 131.2807 cm^3
• 极化性: 51.042374 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.4
• LOG S: -7.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4