N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 339218
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)O)cccc2
• InChI: InChI=1S/C28H29N3O4/c1-35-25-23(30-26(33)22-13-7-8-16-29-22)20-11-5-6-12-21(20)28(25)14-17-31(18-15-28)27(34)24(32)19-9-3-2-4-10-19/h2-13,16,23-25,32H,14-15,17-18H2,1H3,(H,30,33)/t23-,24+,25+/m1/s1
• InChIKey: BTFRGZYSSZSREI-DSITVLBTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.93
• LOG S: -4.63
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 131.5362 cm^3
• 极化性: 50.924686 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.182775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3847966
• LogD (pH = 7.4): 2.3848064
• Log P: 2.3848133