3-fluoro-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 540156
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: [C@H]1(NC(=O)c2c(c(F)ccc2)OC)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1c(F)cccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H23FN2O3/c1-27-18-14(6-4-8-16(18)22)20(26)24-17-13-5-2-3-7-15(13)21(19(17)25)9-11-23-12-10-21/h2-8,17,19,23,25H,9-12H2,1H3,(H,24,26)/t17-,19+/m1/s1
• InChIKey: SOVPXSHBWPBWMX-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: 3-fluoro-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: 3-fluoro-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.425449
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3681258
• LogD (pH = 7.4): -0.4337295
• Log P: 1.829416
• 摩尔折射率: 100.3675 cm^3
• 极化性: 38.51968 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3