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

• ChemBase编号: 374059
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([C@H]([C@@H]2OCC=C)NC(=O)COC)cccc3)CC1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cn1nc3c(n1)cccc3)cccc2
• InChI: InChI=1S/C27H31N5O4/c1-3-16-36-26-25(28-23(33)18-35-2)19-8-4-5-9-20(19)27(26)12-14-31(15-13-27)24(34)17-32-29-21-10-6-7-11-22(21)30-32/h3-11,25-26H,1,12-18H2,2H3,(H,28,33)/t25-,26+/m1/s1
• InChIKey: HROAOWZVZGKGNV-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-(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-(1,2,3-benzotriazol-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-1,2,3-benzotriazol-2-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.59224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9883198
• LogD (pH = 7.4): 1.9883177
• Log P: 1.9883201
• 摩尔折射率: 145.9877 cm^3
• 极化性: 53.079975 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.2
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7