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

• ChemBase编号: 348264
• 分子式: C29H30N2O2S
• 平均质量: 470.6257
• 单一同位素质量: 470.20279921
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(CC2)CC#Cc1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)CC#Cc1ccccc1)cccc2
• InChI: InChI=1S/C29H30N2O2S/c1-33-28-27(30-26(32)21-23-12-8-20-34-23)24-13-5-6-14-25(24)29(28)15-18-31(19-16-29)17-7-11-22-9-3-2-4-10-22/h2-6,8-10,12-14,20,27-28H,15-19,21H2,1H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: LJQYQXBZUSBNTN-IZLXSDGUSA-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-(thiophen-2-yl)acetamide
• 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-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-phenyl-2-propyn-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.0181265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.398018
• LogD (pH = 7.4): 4.1702347
• Log P: 4.9619236
• 摩尔折射率: 134.9196 cm^3
• 极化性: 52.969936 Å^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.66