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

• ChemBase编号: 377067
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(n(nc(c1)CC)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)c1cc(nn1C)CC)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-4-20-17-23(32(3)31-20)27(35)33-15-12-28(13-16-33)22-11-7-6-10-21(22)24(25(28)36-5-2)30-26(34)19-9-8-14-29-18-19/h6-11,14,17-18,24-25H,4-5,12-13,15-16H2,1-3H3,(H,30,34)/t24-,25+/m1/s1
• InChIKey: BTEWCQIDSGTQMH-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2653847
• LogD (pH = 7.4): 2.2704656
• Log P: 2.2705314
• 摩尔折射率: 149.2665 cm^3
• 极化性: 52.27548 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.36
• LOG S: -6.68
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3