2-methoxy-N-[(2R,3R)-2-methoxy-1'-(1-methyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 338765
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5c(OC)cccc5)[C@@H]3OC)cccc4)CC2)n(ncc1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)c1ccnn1C)cccc2
• InChI: InChI=1S/C27H30N4O4/c1-30-21(12-15-28-30)26(33)31-16-13-27(14-17-31)20-10-6-4-8-18(20)23(24(27)35-3)29-25(32)19-9-5-7-11-22(19)34-2/h4-12,15,23-24H,13-14,16-17H2,1-3H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: UOAHGBNESQKBJE-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1418035
• LogD (pH = 7.4): 2.1418183
• Log P: 2.1418185
• 摩尔折射率: 143.9196 cm^3
• 极化性: 50.253628 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.87
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3