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

• ChemBase编号: 365661
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C30H30N4O3/c1-2-37-27-26(33-28(35)21-9-7-15-31-19-21)22-10-4-5-11-23(22)30(27)13-16-34(17-14-30)29(36)25-18-20-8-3-6-12-24(20)32-25/h3-12,15,18-19,26-27,32H,2,13-14,16-17H2,1H3,(H,33,35)/t26-,27+/m1/s1
• InChIKey: NLDMAAZORPQYKP-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1044748
• LogD (pH = 7.4): 3.1094584
• Log P: 3.109527
• 摩尔折射率: 142.2312 cm^3
• 极化性: 55.30057 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 3.33
• LOG S: -7.08
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3