N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 377733
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2nccnc2C)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1nccnc1C
• InChI: InChI=1S/C18H26N4O2/c1-12-17(20-7-6-19-12)22-10-15(13-2-3-13)16(11-22)21-18(23)14-4-8-24-9-5-14/h6-7,13-16H,2-5,8-11H2,1H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: YPPHZWUEKPBINT-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]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.239219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5098471
• LogD (pH = 7.4): 0.5100261
• Log P: 0.51002836
• 摩尔折射率: 91.5525 cm^3
• 极化性: 35.11358 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.41
• LOG S: -2.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4