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

• ChemBase编号: 768226
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@H]1(NC(=O)c2c(OCC)cccc2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: CCOc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H26N2O3/c1-2-27-18-10-6-4-8-16(18)21(26)24-19-15-7-3-5-9-17(15)22(20(19)25)11-13-23-14-12-22/h3-10,19-20,23,25H,2,11-14H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: GKWSMAAONFRQCT-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716149
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1540201
• LogD (pH = 7.4): -0.2196263
• Log P: 2.0435221
• 摩尔折射率: 104.8997 cm^3
• 极化性: 40.68651 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: -3.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4