N-[(2R,3R)-1'-(3-chloro-2-fluorobenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 438151
• 分子式: C24H26ClFN2O3
• 平均质量: 444.9262432
• 单一同位素质量: 444.1615986
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)c1c(c(Cl)ccc1)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cccc(c1F)Cl)cccc2
• InChI: InChI=1S/C24H26ClFN2O3/c1-3-19(29)27-21-15-7-4-5-9-17(15)24(22(21)31-2)11-13-28(14-12-24)23(30)16-8-6-10-18(25)20(16)26/h4-10,21-22H,3,11-14H2,1-2H3,(H,27,29)/t21-,22+/m1/s1
• InChIKey: MMGYSJSXPGESPK-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.751755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5447364
• LogD (pH = 7.4): 3.544735
• Log P: 3.5447366
• 摩尔折射率: 117.6531 cm^3
• 极化性: 45.048157 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2