N-[(2R,3R)-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 378656
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C27H32N4O5/c1-2-22(32)29-24-20-7-3-4-8-21(20)27(25(24)36-18-19-6-5-11-28-16-19)9-12-30(13-10-27)23(33)17-31-14-15-35-26(31)34/h3-8,11,16,24-25H,2,9-10,12-15,17-18H2,1H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: ISCYNMHZMYTFAJ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.106122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9566278
• LogD (pH = 7.4): 1.0159491
• Log P: 1.0167753
• 摩尔折射率: 131.7719 cm^3
• 极化性: 51.33802 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.99
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6