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

• ChemBase编号: 346246
• 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)O)NC(=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H26N2O3/c1-27-16-6-4-5-15(13-16)14-19(25)24-20-17-7-2-3-8-18(17)22(21(20)26)9-11-23-12-10-22/h2-8,13,20-21,23,26H,9-12,14H2,1H3,(H,24,25)/t20-,21+/m1/s1
• InChIKey: WVMMZNFBXFEEEB-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.131205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5306615
• LogD (pH = 7.4): -0.5962584
• Log P: 1.6668795
• 摩尔折射率: 104.2025 cm^3
• 极化性: 40.90148 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: 2.4
• LOG S: -3.92
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4