N-[(2R,3R)-2-methoxy-1'-(3-phenylprop-2-yn-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 380667
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(CC2)CC#Cc1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)CC#Cc1ccccc1)cccc2
• InChI: InChI=1S/C27H32N2O2/c1-20(2)26(30)28-24-22-13-7-8-14-23(22)27(25(24)31-3)15-18-29(19-16-27)17-9-12-21-10-5-4-6-11-21/h4-8,10-11,13-14,20,24-25H,15-19H2,1-3H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: VSLLCGLBOZKNNG-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-phenylprop-2-yn-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-phenylprop-2-yn-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-phenyl-2-propyn-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.279199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8943185
• LogD (pH = 7.4): 3.666536
• Log P: 4.458225
• 摩尔折射率: 122.5092 cm^3
• 极化性: 48.4253 Å^3
• 极化表面积: 41.57 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: 3.46
• LOG S: -5.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4