(1S,3R)-3-amino-N-{2-[2-(pyridin-2-yl)ethoxy]phenyl}cyclopentane-1-carboxamide

• ChemBase编号: 391328
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1c(OCCc2ncccc2)cccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1OCCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c20-15-9-8-14(13-15)19(23)22-17-6-1-2-7-18(17)24-12-10-16-5-3-4-11-21-16/h1-7,11,14-15H,8-10,12-13,20H2,(H,22,23)/t14-,15+/m0/s1
• InChIKey: IGARFGYKZLXMQS-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.17
• LOG S: -1.27
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.1585549
• LogD (pH = 7.4): -0.5692294
• Log P: 2.0539036
• 摩尔折射率: 93.9453 cm^3
• 极化性: 36.35045 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.376563
• 质子受体: 4
• 质子供体: 2