N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 398378
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1c[nH]cn1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-29-21-20(26-22(28)19-7-4-12-30-19)17-5-2-3-6-18(17)23(21)8-10-27(11-9-23)14-16-13-24-15-25-16/h2-7,12-13,15,20-21H,8-11,14H2,1H3,(H,24,25)(H,26,28)/t20-,21+/m1/s1
• InChIKey: WXCBDDYWEHOCCP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(1H-imidazol-4-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.042301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8827685
• LogD (pH = 7.4): 0.9340185
• Log P: 1.6182815
• 摩尔折射率: 113.1699 cm^3
• 极化性: 43.369236 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.89
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4