N-[(2R,3R)-2-methoxy-1'-(pyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 536979
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1ccccn1)cccc2
• InChI: InChI=1S/C28H29N3O3/c1-34-26-25(30-24(32)19-20-9-3-2-4-10-20)21-11-5-6-12-22(21)28(26)14-17-31(18-15-28)27(33)23-13-7-8-16-29-23/h2-13,16,25-26H,14-15,17-19H2,1H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: FVAMKTJIJJSBNZ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(pyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(pyridine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2-pyridinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.959455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0999563
• LogD (pH = 7.4): 3.0999706
• Log P: 3.0999718
• 摩尔折射率: 130.198 cm^3
• 极化性: 50.30703 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -6.35
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4