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

• ChemBase编号: 494492
• 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)c1sc(cc1)C)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C28H31N3O3S/c1-3-24(32)30-25-21-8-4-5-9-22(21)28(26(25)34-18-20-7-6-14-29-17-20)12-15-31(16-13-28)27(33)23-11-10-19(2)35-23/h4-11,14,17,25-26H,3,12-13,15-16,18H2,1-2H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: QQQICMAOEICXDY-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(5-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'-(5-methylthiophene-2-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(5-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: 12.918528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8033853
• LogD (pH = 7.4): 3.8627064
• Log P: 3.8635328
• 摩尔折射率: 137.0338 cm^3
• 极化性: 52.5729 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: -6.55
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5