(3aS,6aS)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 719506
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)Nc2c(Oc3c(F)cccc3)nccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-15-6-1-2-8-17(15)27-18-16(7-4-10-22-18)23-19(26)24-11-14-5-3-9-20(14,12-24)13-25/h1-2,4,6-8,10,14,25H,3,5,9,11-13H2,(H,23,26)/t14-,20+/m1/s1
• InChIKey: RXURVYAGUULXTB-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5583277
• LogD (pH = 7.4): 2.5582442
• Log P: 2.5583525
• 摩尔折射率: 99.4607 cm^3
• 极化性: 37.53504 Å^3
• 极化表面积: 74.69 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: 1.8
• LOG S: -3.44
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4