N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 481757
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(Cl)ccc1O)cccc2
• InChI: InChI=1S/C25H31ClN2O3/c1-3-22(30)27-23-19-7-5-6-8-20(19)25(24(23)31-4-2)11-13-28(14-12-25)16-17-15-18(26)9-10-21(17)29/h5-10,15,23-24,29H,3-4,11-14,16H2,1-2H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: TWPNEQSMPPUWEF-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-(5-chloro-2-hydroxybenzyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 7.747626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0169973
• LogD (pH = 7.4): 2.5542557
• Log P: 2.9177663
• 摩尔折射率: 123.8371 cm^3
• 极化性: 48.282818 Å^3
• 极化表面积: 61.8 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: 4.22
• LOG S: -4.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3