N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide

• ChemBase编号: 784176
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2nccnc2C)C[C@@H]([C@H](C1)NC(=O)CN(CCOC)C)C1CC1
• Canonical SMILES: COCCN(CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-18(20-7-6-19-13)23-10-15(14-4-5-14)16(11-23)21-17(24)12-22(2)8-9-25-3/h6-7,14-16H,4-5,8-12H2,1-3H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: FIVQKYXILLATJF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.150954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.742968
• LogD (pH = 7.4): -0.26880628
• Log P: -0.066454425
• 摩尔折射率: 97.2743 cm^3
• 极化性: 37.364384 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8