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

• ChemBase编号: 793619
• 分子式: C26H34N2O4S
• 平均质量: 470.62416
• 单一同位素质量: 470.22392858
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C26H34N2O4S/c1-18(2)25(30)27-23-20-6-4-5-7-21(20)26(24(23)32-14-13-31-3)9-11-28(12-10-26)22(29)16-19-8-15-33-17-19/h4-8,15,17-18,23-24H,9-14,16H2,1-3H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: ZDNAKZFAHOPQBA-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0546079
• LogD (pH = 7.4): 3.0546074
• Log P: 3.054608
• 摩尔折射率: 129.4071 cm^3
• 极化性: 50.384514 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.45
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6