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

• ChemBase编号: 474766
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1n[nH]cc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1n[nH]cc1
• InChI: InChI=1S/C21H28N4O2S/c1-27-20-19(23-18(26)14-28-2)16-5-3-4-6-17(16)21(20)8-11-25(12-9-21)13-15-7-10-22-24-15/h3-7,10,19-20H,8-9,11-14H2,1-2H3,(H,22,24)(H,23,26)/t19-,20+/m1/s1
• InChIKey: BTWYYKGWZXPMBJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.925345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6783202
• LogD (pH = 7.4): 1.0794754
• Log P: 1.740089
• 摩尔折射率: 113.3213 cm^3
• 极化性: 43.853016 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.56
• LOG S: -3.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4