N-[(2R,3R)-1'-[2-(2H-indazol-2-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 433131
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)Cn1nc3c(c1)cccc3)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cn1cc3c(n1)cccc3)cccc2
• InChI: InChI=1S/C28H32N4O4/c1-3-16-36-27-26(29-24(33)19-35-2)21-9-5-6-10-22(21)28(27)12-14-31(15-13-28)25(34)18-32-17-20-8-4-7-11-23(20)30-32/h3-11,17,26-27H,1,12-16,18-19H2,2H3,(H,29,33)/t26-,27+/m1/s1
• InChIKey: CLXYDNHVSYYOLX-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(2H-indazol-2-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(indazol-2-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(2H-indazol-2-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.640471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2781549
• LogD (pH = 7.4): 2.2781675
• Log P: 2.2781699
• 摩尔折射率: 147.4311 cm^3
• 极化性: 53.958042 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.71
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7