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

• ChemBase编号: 423576
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)[C@@H](OCc1cccnc1)[C@@H](c1c2cccc1)NC(=O)CC
• InChI: InChI=1S/C25H31N3O3S/c1-3-21(29)27-23-19-8-4-5-9-20(19)25(10-13-28(14-11-25)22(30)17-32-2)24(23)31-16-18-7-6-12-26-15-18/h4-9,12,15,23-24H,3,10-11,13-14,16-17H2,1-2H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: ZKLDNOUJZZXPNY-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0040433
• LogD (pH = 7.4): 2.0633647
• Log P: 2.0641909
• 摩尔折射率: 126.8973 cm^3
• 极化性: 49.509254 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5