N-[(2R,3R)-2-ethoxy-1'-(2-oxo-2H-chromene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 519775
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC2(c3c([C@H]([C@@H]2OCC)NC(=O)CC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cc3ccccc3oc1=O)cccc2
• InChI: InChI=1S/C28H30N2O5/c1-3-23(31)29-24-19-10-6-7-11-21(19)28(25(24)34-4-2)13-15-30(16-14-28)26(32)20-17-18-9-5-8-12-22(18)35-27(20)33/h5-12,17,24-25H,3-4,13-16H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: FHXRQFBZRFGODU-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(2-oxo-2H-chromene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(2-oxochromene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(2-oxo-2H-chromen-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.62

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.152038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8945718
• LogD (pH = 7.4): 2.8945713
• Log P: 2.894572
• 摩尔折射率: 131.6892 cm^3
• 极化性: 50.883007 Å^3
• 极化表面积: 84.94 Å^2