(1S,3R)-3-amino-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 564217
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@@H]1C[C@H](N)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H28N4O2/c1-11-15(12(2)19(3)18-11)10-20(7-8-22-4)16(21)13-5-6-14(17)9-13/h13-14H,5-10,17H2,1-4H3/t13-,14+/m0/s1
• InChIKey: DTMBCWXDNFVJMM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9978964
• LogD (pH = 7.4): -2.5915735
• Log P: 0.028686192
• 摩尔折射率: 98.4882 cm^3
• 极化性: 33.540554 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.78
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6