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

• ChemBase编号: 369609
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(n[nH]c2c1cccc2)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)c1n[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C29H29N5O3/c1-2-37-26-24(31-27(35)19-8-7-15-30-18-19)20-9-3-5-11-22(20)29(26)13-16-34(17-14-29)28(36)25-21-10-4-6-12-23(21)32-33-25/h3-12,15,18,24,26H,2,13-14,16-17H2,1H3,(H,31,35)(H,32,33)/t24-,26+/m1/s1
• InChIKey: ITVYGPYBPJIGJL-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7946153
• LogD (pH = 7.4): 2.798939
• Log P: 2.7996764
• 摩尔折射率: 140.9103 cm^3
• 极化性: 54.41022 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -6.99
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 3