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

• ChemBase编号: 383763
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(cc(n[nH]1)C(=O)C)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)c1[nH]nc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C27H29N5O4/c1-3-36-24-23(29-25(34)18-7-6-12-28-16-18)19-8-4-5-9-20(19)27(24)10-13-32(14-11-27)26(35)22-15-21(17(2)33)30-31-22/h4-9,12,15-16,23-24H,3,10-11,13-14H2,1-2H3,(H,29,34)(H,30,31)/t23-,24+/m1/s1
• InChIKey: ZPOXWYKWSCXMJI-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8380895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2514538
• LogD (pH = 7.4): 1.1272007
• Log P: 1.258447
• 摩尔折射率: 134.8629 cm^3
• 极化性: 50.681984 Å^3
• 极化表面积: 117.28 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: 1.35
• LOG S: -5.93
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 4