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

• ChemBase编号: 561057
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)CC)OCc3cnccc3)CC2)n(ncc1)C
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C27H31N5O3/c1-3-23(33)30-24-20-8-4-5-9-21(20)27(25(24)35-18-19-7-6-13-28-17-19)11-15-32(16-12-27)26(34)22-10-14-29-31(22)2/h4-10,13-14,17,24-25H,3,11-12,15-16,18H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: MTBZFRICZBACPT-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.854426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5924895
• LogD (pH = 7.4): 1.651825
• Log P: 1.6526519
• 摩尔折射率: 143.8685 cm^3
• 极化性: 50.72453 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: 1.13
• LOG S: -5.8
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5