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

• ChemBase编号: 336225
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C28H29N3O3/c1-2-34-25-24(30-26(32)21-11-8-16-29-19-21)22-12-6-7-13-23(22)28(25)14-17-31(18-15-28)27(33)20-9-4-3-5-10-20/h3-13,16,19,24-25H,2,14-15,17-18H2,1H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: AUDWKOMKCBOYBR-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0857117
• LogD (pH = 7.4): 3.0906997
• Log P: 3.090764
• 摩尔折射率: 131.2672 cm^3
• 极化性: 50.084995 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3