(1S,3R)-3-amino-N-[2-(2-fluorophenoxy)pyridin-3-yl]cyclopentane-1-carboxamide

• ChemBase编号: 534221
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: C(=O)(Nc1c(Oc2c(F)cccc2)nccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H18FN3O2/c18-13-4-1-2-6-15(13)23-17-14(5-3-9-20-17)21-16(22)11-7-8-12(19)10-11/h1-6,9,11-12H,7-8,10,19H2,(H,21,22)/t11-,12+/m0/s1
• InChIKey: PGXLWDPLKBYKNA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(2-fluorophenoxy)pyridin-3-yl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(2-fluorophenoxy)pyridin-3-yl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(2-fluorophenoxy)-3-pyridinyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.398107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6184371
• LogD (pH = 7.4): -0.21306923
• Log P: 2.193445
• 摩尔折射率: 85.463 cm^3
• 极化性: 32.47901 Å^3
• 极化表面积: 77.24 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: 2
• Log P: 1.04
• LOG S: -2.39
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4