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

• ChemBase编号: 469647
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cnccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccnc1)cccc2
• InChI: InChI=1S/C26H29N3O2S/c1-31-25-24(28-23(30)16-20-7-5-15-32-20)21-8-2-3-9-22(21)26(25)10-13-29(14-11-26)18-19-6-4-12-27-17-19/h2-9,12,15,17,24-25H,10-11,13-14,16,18H2,1H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: ICNBYKPSUWLSFJ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.025888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46063164
• LogD (pH = 7.4): 2.2289796
• Log P: 3.2704072
• 摩尔折射率: 127.1308 cm^3
• 极化性: 49.483448 Å^3
• 极化表面积: 54.46 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: 2.73
• LOG S: -4.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5