N-[(2R,3R)-2-ethoxy-1'-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 342206
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)Cc1nc(n[nH]1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)Cc1[nH]nc(n1)C)cccc2
• InChI: InChI=1S/C26H30N6O3/c1-3-35-24-23(29-25(34)18-7-6-12-27-16-18)19-8-4-5-9-20(19)26(24)10-13-32(14-11-26)22(33)15-21-28-17(2)30-31-21/h4-9,12,16,23-24H,3,10-11,13-15H2,1-2H3,(H,29,34)(H,28,30,31)/t23-,24+/m1/s1
• InChIKey: JYMITFXLCGWRGM-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 8.851475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6007597
• LogD (pH = 7.4): 1.5913937
• Log P: 1.6061195
• 摩尔折射率: 132.2817 cm^3
• 极化性: 49.8563 Å^3
• 极化表面积: 113.1 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: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.36
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 4