(1S,3R)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentane-1-carboxamide

• ChemBase编号: 695332
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: C(=O)(Nc1c2c(ccc1)CCC2)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C15H20N2O/c16-12-8-7-11(9-12)15(18)17-14-6-2-4-10-3-1-5-13(10)14/h2,4,6,11-12H,1,3,5,7-9,16H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: FMWGZFBUBXACCM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2,3-dihydro-1H-inden-4-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.107857
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.63053566
• LogD (pH = 7.4): -0.22625531
• Log P: 2.393975
• 摩尔折射率: 73.7304 cm^3
• 极化性: 28.01517 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.7
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2