N-[(2R,3R)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 529630
• 分子式: C23H31ClN4O2S
• 平均质量: 463.03584
• 单一同位素质量: 462.18562493
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)CSC)cccc3)CC1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H31ClN4O2S/c1-15-17(22(24)27(2)26-15)13-28-11-9-23(10-12-28)18-8-6-5-7-16(18)20(21(23)30-3)25-19(29)14-31-4/h5-8,20-21H,9-14H2,1-4H3,(H,25,29)/t20-,21+/m1/s1
• InChIKey: NPMPTWVZGPKPCP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.522674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40927094
• LogD (pH = 7.4): 1.3650247
• Log P: 2.2327187
• 摩尔折射率: 138.4569 cm^3
• 极化性: 49.2888 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4