(2R,3R)-3-amino-1'-(3-fluoro-2-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 345163
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(c(F)ccc1)OC)CC2
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C21H23FN2O3/c1-27-18-14(6-4-8-16(18)22)20(26)24-11-9-21(10-12-24)15-7-3-2-5-13(15)17(23)19(21)25/h2-8,17,19,25H,9-12,23H2,1H3/t17-,19+/m1/s1
• InChIKey: YPIJVLMCHWAOGF-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(3-fluoro-2-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(3-fluoro-2-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(3-fluoro-2-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3110127
• LogD (pH = 7.4): -0.079345934
• Log P: 1.6205117
• 摩尔折射率: 100.4896 cm^3
• 极化性: 38.51963 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2