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

• ChemBase编号: 317091
• 分子式: C27H36N2O4S
• 平均质量: 484.65074
• 单一同位素质量: 484.23957864
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)CCc1cccs1)cccc2
• InChI: InChI=1S/C27H36N2O4S/c1-19(2)26(31)28-24-21-8-4-5-9-22(21)27(25(24)33-17-16-32-3)12-14-29(15-13-27)23(30)11-10-20-7-6-18-34-20/h4-9,18-19,24-25H,10-17H2,1-3H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: NLWYEHWLBKYGAK-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.33
• LOG S: -5.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.6316159
• LogD (pH = 7.4): 3.6316156
• Log P: 3.631616
• 摩尔折射率: 133.9462 cm^3
• 极化性: 52.22527 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.30939
• 质子受体: 4
• 质子供体: 1