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

• ChemBase编号: 315548
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1n[nH]cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cc[nH]n1)cccc2
• InChI: InChI=1S/C24H28N4O3/c1-2-30-22-21(26-23(29)20-8-5-15-31-20)18-6-3-4-7-19(18)24(22)10-13-28(14-11-24)16-17-9-12-25-27-17/h3-9,12,15,21-22H,2,10-11,13-14,16H2,1H3,(H,25,27)(H,26,29)/t21-,22+/m1/s1
• InChIKey: LSDMKKALKPMUKG-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.120028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.020662576
• LogD (pH = 7.4): 1.7371237
• Log P: 2.3977435
• 摩尔折射率: 118.6511 cm^3
• 极化性: 45.20209 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.46
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4