N-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 396084
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CC1CCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)CC1CCCC1)cccc2
• InChI: InChI=1S/C29H36N2O4/c1-34-24-14-8-6-12-22(24)28(33)30-26-21-11-5-7-13-23(21)29(27(26)35-2)15-17-31(18-16-29)25(32)19-20-9-3-4-10-20/h5-8,11-14,20,26-27H,3-4,9-10,15-19H2,1-2H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: DTRIICRQFAWOMI-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-1'-(cyclopentylacetyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.797317
• LogD (pH = 7.4): 3.7973177
• Log P: 3.797318
• 摩尔折射率: 135.6445 cm^3
• 极化性: 52.60468 Å^3
• 极化表面积: 67.87 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: 3.56
• LOG S: -6.1
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4