2-(4-hydroxyphenyl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 436085
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1ccc(cc1)O
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccc(cc2)O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-27-21-20(24-19(26)14-15-6-8-16(25)9-7-15)17-4-2-3-5-18(17)22(21)10-12-23-13-11-22/h2-9,20-21,23,25H,10-14H2,1H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: CKUVSOQTDLQTPJ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(4-hydroxyphenyl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(4-hydroxyphenyl)-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.380662
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0503148
• LogD (pH = 7.4): -0.2884879
• Log P: 1.3285396
• 摩尔折射率: 104.4714 cm^3
• 极化性: 40.902332 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.27
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4