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

• ChemBase编号: 351702
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(CC2)CC(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)CC(C)C)cccc2
• InChI: InChI=1S/C22H34N2O2/c1-15(2)14-24-12-10-22(11-13-24)18-9-7-6-8-17(18)19(20(22)26-5)23-21(25)16(3)4/h6-9,15-16,19-20H,10-14H2,1-5H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: IYPSETUSUPLUQW-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.072190404
• LogD (pH = 7.4): 1.1701145
• Log P: 3.5042107
• 摩尔折射率: 106.0089 cm^3
• 极化性: 41.764004 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2