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

• ChemBase编号: 332453
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCC1CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCC1CCCCC1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-35-27-26(31-28(34)22-13-17-30-18-14-22)23-9-5-6-10-24(23)29(27)15-19-32(20-16-29)25(33)12-11-21-7-3-2-4-8-21/h5-6,9-10,13-14,17-18,21,26-27H,2-4,7-8,11-12,15-16,19-20H2,1H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: KXXDNQYBUMLQRB-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.906043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.623429
• LogD (pH = 7.4): 3.6264157
• Log P: 3.626454
• 摩尔折射率: 136.2264 cm^3
• 极化性: 52.87069 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.09
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5