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

• ChemBase编号: 333605
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c3c(ccc1O)cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c(O)ccc3c1cccc3)cccc2
• InChI: InChI=1S/C29H34N2O3/c1-3-26(33)30-27-22-11-7-8-12-24(22)29(28(27)34-4-2)15-17-31(18-16-29)19-23-21-10-6-5-9-20(21)13-14-25(23)32/h5-14,27-28,32H,3-4,15-19H2,1-2H3,(H,30,33)/t27-,28+/m1/s1
• InChIKey: DULLTBKHJUAAIX-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.097401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1167464
• LogD (pH = 7.4): 2.3802516
• Log P: 3.0851676
• 摩尔折射率: 135.4825 cm^3
• 极化性: 53.97148 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: 4.38
• LOG S: -5.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3