N-[(2R,3R)-2-ethoxy-1'-[3-(1,2-oxazolidin-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 428129
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CCN1OCCC1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CCN1CCCO1)cccc2
• InChI: InChI=1S/C27H34N4O4/c1-2-34-25-24(29-26(33)20-7-5-13-28-19-20)21-8-3-4-9-22(21)27(25)11-16-30(17-12-27)23(32)10-15-31-14-6-18-35-31/h3-5,7-9,13,19,24-25H,2,6,10-12,14-18H2,1H3,(H,29,33)/t24-,25+/m1/s1
• InChIKey: QAKXKUJGCZHGTL-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[3-(1,2-oxazolidin-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[3-(1,2-oxazolidin-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[3-(2-isoxazolidinyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.576314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8613826
• LogD (pH = 7.4): 0.8665343
• Log P: 0.8666007
• 摩尔折射率: 132.5737 cm^3
• 极化性: 51.418125 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.48
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5