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

• ChemBase编号: 605786
• 分子式: C27H36N2O4S
• 平均质量: 484.65074
• 单一同位素质量: 484.23957864
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCCc1cccs1)cccc2
• InChI: InChI=1S/C27H36N2O4S/c1-3-23(30)28-25-21-10-4-5-11-22(21)27(26(25)33-18-17-32-2)13-15-29(16-14-27)24(31)12-6-8-20-9-7-19-34-20/h4-5,7,9-11,19,25-26H,3,6,8,12-18H2,1-2H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: LKIUXEWTEYHQQA-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5331984
• LogD (pH = 7.4): 3.533198
• Log P: 3.5331986
• 摩尔折射率: 133.9727 cm^3
• 极化性: 52.22528 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8