N-[(2R,3R)-1'-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 318079
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cn1nc3c(n1)cccc3)cccc2
• InChI: InChI=1S/C28H28N6O3/c1-37-26-25(30-27(36)23-12-6-7-15-29-23)19-8-2-3-9-20(19)28(26)13-16-33(17-14-28)24(35)18-34-31-21-10-4-5-11-22(21)32-34/h2-12,15,25-26H,13-14,16-18H2,1H3,(H,30,36)/t25-,26+/m1/s1
• InChIKey: VPODAKSYFFOANJ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(1,2,3-benzotriazol-2-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2H-1,2,3-benzotriazol-2-ylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.468992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4535272
• LogD (pH = 7.4): 2.4535408
• Log P: 2.4535441
• 摩尔折射率: 148.5132 cm^3
• 极化性: 53.74612 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.54
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4