(1R,3S)-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]cyclopentan-1-amine

• ChemBase编号: 566464
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2CCN(C(=O)[C@@H]3C[C@H](N)CC3)CC2)nc(cnc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H25N5O/c1-11-10-18-12(2)15(19-11)20-5-7-21(8-6-20)16(22)13-3-4-14(17)9-13/h10,13-14H,3-9,17H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BPBFFVVZXLCXLT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2725859
• LogD (pH = 7.4): -2.867751
• Log P: -0.24751016
• 摩尔折射率: 85.9188 cm^3
• 极化性: 32.904697 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.86
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2