N-[(2R,3R)-2-ethoxy-1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 371038
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1noc(c1)C(C)C)cccc2
• InChI: InChI=1S/C28H32N4O4/c1-4-35-25-24(30-26(33)19-8-7-13-29-17-19)20-9-5-6-10-21(20)28(25)11-14-32(15-12-28)27(34)22-16-23(18(2)3)36-31-22/h5-10,13,16-18,24-25H,4,11-12,14-15H2,1-3H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: ZLNLBCYYEOMGKB-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(5-isopropyl-1,2-oxazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(5-isopropyl-3-isoxazolyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.070392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.923164
• LogD (pH = 7.4): 2.9281516
• Log P: 2.9282165
• 摩尔折射率: 136.4825 cm^3
• 极化性: 51.54719 Å^3
• 极化表面积: 97.56 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: 2.63
• LOG S: -6.39
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3