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

• ChemBase编号: 439102
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cscc1)cccc2
• InChI: InChI=1S/C25H32N2O4S/c1-17(2)23(28)26-21-19-6-4-5-7-20(19)25(22(21)31-14-13-30-3)9-11-27(12-10-25)24(29)18-8-15-32-16-18/h4-8,15-17,21-22H,9-14H2,1-3H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: XMLFPTFJZPNBBZ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0744426
• LogD (pH = 7.4): 3.074442
• Log P: 3.0744426
• 摩尔折射率: 125.3557 cm^3
• 极化性: 48.34764 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5