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

• ChemBase编号: 732818
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)Cn1cncn1)cccc2
• InChI: InChI=1S/C26H29N5O3/c1-34-25-24(29-22(32)15-19-7-3-2-4-8-19)20-9-5-6-10-21(20)26(25)11-13-30(14-12-26)23(33)16-31-18-27-17-28-31/h2-10,17-18,24-25H,11-16H2,1H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: FTYHRYGJYZSHPN-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.093002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4933301
• LogD (pH = 7.4): 1.4935315
• Log P: 1.4935348
• 摩尔折射率: 139.6328 cm^3
• 极化性: 49.191444 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5