N-[(2R,3R)-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 408426
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)CC1=CC[C@H]3C[C@@H]1C3(C)C)cccc2
• InChI: InChI=1S/C29H36N2O3/c1-28(2)20-11-10-19(23(28)17-20)18-31-14-12-29(13-15-31)22-8-5-4-7-21(22)25(26(29)33-3)30-27(32)24-9-6-16-34-24/h4-10,16,20,23,25-26H,11-15,17-18H2,1-3H3,(H,30,32)/t20-,23-,25+,26-/m0/s1
• InChIKey: WECXUIQIGMUCDC-JWWGNVLFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-((2R,3R)-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.225074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57534194
• LogD (pH = 7.4): 1.8290025
• Log P: 3.9702737
• 摩尔折射率: 134.3604 cm^3
• 极化性: 51.831055 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.05
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4