6-[(3R,4S)-3-(2-cyclopentylacetamido)-4-cyclopropylpyrrolidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 372319
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2nc(C(=O)N)cnc2)C[C@@H]([C@H](C1)NC(=O)CC1CCCC1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N)CC1CCCC1
• InChI: InChI=1S/C19H27N5O2/c20-19(26)15-8-21-9-17(22-15)24-10-14(13-5-6-13)16(11-24)23-18(25)7-12-3-1-2-4-12/h8-9,12-14,16H,1-7,10-11H2,(H2,20,26)(H,23,25)/t14-,16+/m1/s1
• InChIKey: ZTJJJVFUUDVJIM-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(2-cyclopentylacetamido)-4-cyclopropylpyrrolidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(3R,4S)-3-(2-cyclopentylacetamido)-4-cyclopropylpyrrolidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-{(3R*,4S*)-3-[(cyclopentylacetyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.19074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0516768
• LogD (pH = 7.4): 1.0516787
• Log P: 1.0516781
• 摩尔折射率: 98.093 cm^3
• 极化性: 37.354515 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6