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

• ChemBase编号: 775384
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CCOc1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CCOc2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-27-22-21(25-20(26)11-16-28-17-7-3-2-4-8-17)18-9-5-6-10-19(18)23(22)12-14-24-15-13-23/h2-10,21-22,24H,11-16H2,1H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: JNEACNUPMWDUSD-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.32634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8319032
• LogD (pH = 7.4): -0.13183992
• Log P: 2.3872538
• 摩尔折射率: 108.4301 cm^3
• 极化性: 42.821312 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.84
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6