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

• ChemBase编号: 363496
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(CC2)Cc1ccncc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccncc1)COc1ccccc1
• InChI: InChI=1S/C27H29N3O3/c31-24(19-33-21-6-2-1-3-7-21)29-25-22-8-4-5-9-23(22)27(26(25)32)12-16-30(17-13-27)18-20-10-14-28-15-11-20/h1-11,14-15,25-26,32H,12-13,16-19H2,(H,29,31)/t25-,26+/m1/s1
• InChIKey: NUNCEMMMFOPZDZ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.546242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4656686
• LogD (pH = 7.4): 1.2911937
• Log P: 2.3969631
• 摩尔折射率: 126.7299 cm^3
• 极化性: 49.600243 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6