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

• ChemBase编号: 420805
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)CCCn1nccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CCCn1cccn1
• InChI: InChI=1S/C23H32N4O2S/c1-29-22-21(25-20(28)17-30-2)18-7-3-4-8-19(18)23(22)9-15-26(16-10-23)12-6-14-27-13-5-11-24-27/h3-5,7-8,11,13,21-22H,6,9-10,12,14-17H2,1-2H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: BSPQVGWIYJZCCQ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5055126
• LogD (pH = 7.4): -0.37187755
• Log P: 1.9195007
• 摩尔折射率: 133.4013 cm^3
• 极化性: 47.45786 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6