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

• ChemBase编号: 630028
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)COc1ccc(F)cc1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)COc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c22-14-5-7-15(8-6-14)27-13-18(25)24-19-16-3-1-2-4-17(16)21(20(19)26)9-11-23-12-10-21/h1-8,19-20,23,26H,9-13H2,(H,24,25)/t19-,20+/m1/s1
• InChIKey: WSGQHCJSXUADCV-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.026169
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5476998
• LogD (pH = 7.4): -0.6131071
• Log P: 1.6498164
• 摩尔折射率: 99.1959 cm^3
• 极化性: 38.731102 Å^3
• 极化表面积: 70.59 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: 3.11
• LOG S: -4.56
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4