(2R,3R)-3-(dimethylamino)-1'-(3-fluoropyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 439271
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1c(F)cncc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccncc1F)C
• InChI: InChI=1S/C21H24FN3O2/c1-24(2)18-14-5-3-4-6-16(14)21(19(18)26)8-11-25(12-9-21)20(27)15-7-10-23-13-17(15)22/h3-7,10,13,18-19,26H,8-9,11-12H2,1-2H3/t18-,19+/m1/s1
• InChIKey: YNHQFWXUAYIXSV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(3-fluoropyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(3-fluoropyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(3-fluoroisonicotinoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7183563
• LogD (pH = 7.4): -0.047007132
• Log P: 1.3761389
• 摩尔折射率: 101.9388 cm^3
• 极化性: 38.781536 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.67
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2