N-[(3R,4S)-4-cyclopropyl-1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 619654
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(c2cc(ncn2)CC)C[C@@H]([C@@H](NC(=O)C2(CCNCC2)C)C1)C1CC1
• Canonical SMILES: CCc1ncnc(c1)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(C)CCNCC1
• InChI: InChI=1S/C20H31N5O/c1-3-15-10-18(23-13-22-15)25-11-16(14-4-5-14)17(12-25)24-19(26)20(2)6-8-21-9-7-20/h10,13-14,16-17,21H,3-9,11-12H2,1-2H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: FDPHFVVXQXDVLO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(6-ethylpyrimidin-4-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(6-ethyl-4-pyrimidinyl)-3-pyrrolidinyl]-4-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.367824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7185912
• LogD (pH = 7.4): -0.6695447
• Log P: 1.9609852
• 摩尔折射率: 103.3394 cm^3
• 极化性: 39.610165 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5