N-[(2R,3R)-2-(benzyloxy)-1'-(3-chlorothiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 516264
• 分子式: C27H27ClN2O3S
• 平均质量: 495.03288
• 单一同位素质量: 494.14309141
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ccccc3)CC2)c(ccs1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C27H27ClN2O3S/c1-18(31)29-23-20-9-5-6-10-21(20)27(25(23)33-17-19-7-3-2-4-8-19)12-14-30(15-13-27)26(32)24-22(28)11-16-34-24/h2-11,16,23,25H,12-15,17H2,1H3,(H,29,31)/t23-,25+/m1/s1
• InChIKey: PMYSAGQSZYWFMO-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-(3-chlorothiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-(3-chlorothiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(benzyloxy)-1'-[(3-chloro-2-thienyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.783068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3388534
• LogD (pH = 7.4): 4.338852
• Log P: 4.3388534
• 摩尔折射率: 134.3123 cm^3
• 极化性: 51.773865 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5