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

• ChemBase编号: 348274
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: C1(C(C1C(=O)N1CCC2(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]2OC)cccc3)CC1)(C)C)(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)C1C(C1(C)C)(C)C)cccc2
• InChI: InChI=1S/C28H35N3O3/c1-26(2)22(27(26,3)4)25(33)31-16-12-28(13-17-31)20-9-7-6-8-19(20)21(23(28)34-5)30-24(32)18-10-14-29-15-11-18/h6-11,14-15,21-23H,12-13,16-17H2,1-5H3,(H,30,32)/t21-,23+/m1/s1
• InChIKey: ARBHZKNHFOSBBB-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.712612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8306837
• LogD (pH = 7.4): 2.8336718
• Log P: 2.8337104
• 摩尔折射率: 131.2947 cm^3
• 极化性: 51.02925 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.5
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3