N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 389219
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc2c(c1)OCO2)COc1ccccc1
• InChI: InChI=1S/C29H30N2O5/c32-26(18-34-21-6-2-1-3-7-21)30-27-22-8-4-5-9-23(22)29(28(27)33)12-14-31(15-13-29)17-20-10-11-24-25(16-20)36-19-35-24/h1-11,16,27-28,33H,12-15,17-19H2,(H,30,32)/t27-,28+/m1/s1
• InChIKey: PBIAIBSIFHGONH-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.5665865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4876605
• LogD (pH = 7.4): 2.2570205
• Log P: 3.237869
• 摩尔折射率: 134.6537 cm^3
• 极化性: 52.959732 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.96
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6