(2R,3R)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 332722
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(C(=O)Nc1c(F)cccc1)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C23H28FN3O3/c1-26(14-15-28)20-16-6-2-3-7-17(16)23(21(20)29)10-12-27(13-11-23)22(30)25-19-9-5-4-8-18(19)24/h2-9,20-21,28-29H,10-15H2,1H3,(H,25,30)/t20-,21+/m1/s1
• InChIKey: UWYOZJPGUXJPEF-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: (2R,3R)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: (2R*,3R*)-N-(2-fluorophenyl)-2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.427756
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0145522
• LogD (pH = 7.4): 0.71088564
• Log P: 1.9572338
• 摩尔折射率: 114.8493 cm^3
• 极化性: 43.484108 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -3.38
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4