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

• ChemBase编号: 414696
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1cc(OC)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C29H31N3O4/c1-35-22-7-5-6-20(18-22)19-25(33)32-16-12-29(13-17-32)24-9-4-3-8-23(24)26(27(29)36-2)31-28(34)21-10-14-30-15-11-21/h3-11,14-15,18,26-27H,12-13,16-17,19H2,1-2H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: DCSJXFKDGWUUAR-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5534258
• LogD (pH = 7.4): 2.556412
• Log P: 2.5564504
• 摩尔折射率: 137.0332 cm^3
• 极化性: 52.819366 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.28
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4