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

• ChemBase编号: 406003
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)c1ccc(c(c1)F)OC)cccc2
• InChI: InChI=1S/C28H28FN3O4/c1-35-23-8-7-19(17-22(23)29)27(34)32-15-11-28(12-16-32)21-6-4-3-5-20(21)24(25(28)36-2)31-26(33)18-9-13-30-14-10-18/h3-10,13-14,17,24-25H,11-12,15-16H2,1-2H3,(H,31,33)/t24-,25+/m1/s1
• InChIKey: CLWDBNBWSKSBOL-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7159622
• LogD (pH = 7.4): 2.7189484
• Log P: 2.7189867
• 摩尔折射率: 133.1982 cm^3
• 极化性: 50.44918 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.87
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3