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

• ChemBase编号: 315941
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1c(ccs1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C28H31N3O3S/c1-3-23(32)30-24-21-8-4-5-9-22(21)28(26(24)34-18-20-7-6-13-29-17-20)11-14-31(15-12-28)27(33)25-19(2)10-16-35-25/h4-10,13,16-17,24,26H,3,11-12,14-15,18H2,1-2H3,(H,30,32)/t24-,26+/m1/s1
• InChIKey: QXDPNPYJGLPCJZ-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.876475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.670946
• LogD (pH = 7.4): 3.7302668
• Log P: 3.7310934
• 摩尔折射率: 137.0187 cm^3
• 极化性: 52.56919 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5