1-amino-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 458434
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(c2nccnc2C)C[C@@H]([C@@H](NC(=O)C2(CC2)N)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(N)CC1)c1nccnc1C)C
• InChI: InChI=1S/C16H25N5O/c1-10(2)12-8-21(14-11(3)18-6-7-19-14)9-13(12)20-15(22)16(17)4-5-16/h6-7,10,12-13H,4-5,8-9,17H2,1-3H3,(H,20,22)/t12-,13+/m1/s1
• InChIKey: KYWHZYNQDZIFBX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-[(3R,4S)-4-isopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-amino-N-[(3R*,4S*)-4-isopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.035729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.262718
• LogD (pH = 7.4): -0.60404617
• Log P: 0.32233036
• 摩尔折射率: 85.2147 cm^3
• 极化性: 32.98028 Å^3
• 极化表面积: 84.14 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: 0.87
• LOG S: -2.16
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4