N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 820448
• 分子式: C29H32N2O3S
• 平均质量: 488.64098
• 单一同位素质量: 488.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1ccc3c(c1)CCO3)cccc2
• InChI: InChI=1S/C29H32N2O3S/c1-33-28-27(30-26(32)18-22-5-4-16-35-22)23-6-2-3-7-24(23)29(28)11-13-31(14-12-29)19-20-8-9-25-21(17-20)10-15-34-25/h2-9,16-17,27-28H,10-15,18-19H2,1H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: LKBVLBPTJSZCHZ-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.138214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5937635
• LogD (pH = 7.4): 3.360534
• Log P: 4.370297
• 摩尔折射率: 139.0605 cm^3
• 极化性: 53.933777 Å^3
• 极化表面积: 50.8 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: 4.28
• LOG S: -5.97
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5