N-[(2R,3R)-2-ethoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 353129
• 分子式: C26H32N2O3S
• 平均质量: 452.60888
• 单一同位素质量: 452.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CSc1ccccc1)cccc2
• InChI: InChI=1S/C26H32N2O3S/c1-3-22(29)27-24-20-12-8-9-13-21(20)26(25(24)31-4-2)14-16-28(17-15-26)23(30)18-32-19-10-6-5-7-11-19/h5-13,24-25H,3-4,14-18H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: RLFVKNUOOYXQEL-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[2-(phenylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(phenylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.32847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2920816
• LogD (pH = 7.4): 3.292081
• Log P: 3.2920816
• 摩尔折射率: 129.1154 cm^3
• 极化性: 50.394585 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4