2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(thiophen-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 487041
• 分子式: C28H30N2O4S
• 平均质量: 490.6138
• 单一同位素质量: 490.19262845
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)Cc1ccsc1)cccc2
• InChI: InChI=1S/C28H30N2O4S/c1-33-23-10-6-4-8-21(23)27(32)29-25-20-7-3-5-9-22(20)28(26(25)34-2)12-14-30(15-13-28)24(31)17-19-11-16-35-18-19/h3-11,16,18,25-26H,12-15,17H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: JFQBHGWRNZBTOF-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(thiophen-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(thiophen-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(3-thienylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5545645
• LogD (pH = 7.4): 3.5545645
• Log P: 3.5545647
• 摩尔折射率: 136.2959 cm^3
• 极化性: 52.374905 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.93
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4