N-[(2R,3R)-1'-(2-hydroxy-5-methoxybenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 324631
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccccn1)O
• InChI: InChI=1S/C28H29N3O5/c1-35-18-10-11-23(32)20(17-18)27(34)31-15-12-28(13-16-31)21-8-4-3-7-19(21)24(25(28)36-2)30-26(33)22-9-5-6-14-29-22/h3-11,14,17,24-25,32H,12-13,15-16H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: HLIARYJHIXOMLF-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2-hydroxy-5-methoxybenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2-hydroxy-5-methoxybenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2-hydroxy-5-methoxybenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.606511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3082159
• LogD (pH = 7.4): 3.2825623
• Log P: 3.30857
• 摩尔折射率: 134.5907 cm^3
• 极化性: 51.38921 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -6.02
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 3