N-[(2R,3R)-2-ethoxy-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 390408
• 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)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)O)cccc2
• InChI: InChI=1S/C29H31N3O4/c1-2-36-26-24(31-27(34)21-11-8-16-30-19-21)22-12-6-7-13-23(22)29(26)14-17-32(18-15-29)28(35)25(33)20-9-4-3-5-10-20/h3-13,16,19,24-26,33H,2,14-15,17-18H2,1H3,(H,31,34)/t24-,25+,26+/m1/s1
• InChIKey: HBVPCGUHPRBDEM-ZNZIZOMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R,3R)-2-ethoxy-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.409285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3507187
• LogD (pH = 7.4): 2.3557029
• Log P: 2.355771
• 摩尔折射率: 136.6568 cm^3
• 极化性: 52.76019 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 4.11
• LOG S: -4.79
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4