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

• ChemBase编号: 327817
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1c(onc1C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cc1c(C)noc1C)cccc2
• InChI: InChI=1S/C27H30N4O4/c1-17-20(18(2)35-30-17)16-23(32)31-14-11-27(12-15-31)21-9-5-4-8-19(21)24(25(27)34-3)29-26(33)22-10-6-7-13-28-22/h4-10,13,24-25H,11-12,14-16H2,1-3H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: HFRDMXCUUIJRNF-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.326345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7953845
• LogD (pH = 7.4): 1.7954434
• Log P: 1.7954488
• 摩尔折射率: 131.3812 cm^3
• 极化性: 49.838055 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.54
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4