N-[(2R,3R)-2-ethoxy-1'-[(3-fluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 324324
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cccc(c1)F)cccc2
• InChI: InChI=1S/C25H31FN2O2/c1-3-22(29)27-23-20-10-5-6-11-21(20)25(24(23)30-4-2)12-14-28(15-13-25)17-18-8-7-9-19(26)16-18/h5-11,16,23-24H,3-4,12-15,17H2,1-2H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: BCMGTHAANMQRHN-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1451952
• LogD (pH = 7.4): 2.909692
• Log P: 3.9409041
• 摩尔折射率: 117.2678 cm^3
• 极化性: 45.470943 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3