N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 712333
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@@H](NC(=O)C2(CCNCC2)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(C)CCNCC1)c1cnc(c(n1)C)C)C
• InChI: InChI=1S/C20H33N5O/c1-13(2)16-11-25(18-10-22-14(3)15(4)23-18)12-17(16)24-19(26)20(5)6-8-21-9-7-20/h10,13,16-17,21H,6-9,11-12H2,1-5H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: CHVNOYZCYYGPOM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-isopropylpyrrolidin-3-yl]-4-methylpiperidine-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(5,6-dimethyl-2-pyrazinyl)-4-isopropyl-3-pyrrolidinyl]-4-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.501454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8817154
• LogD (pH = 7.4): -1.2766212
• Log P: 1.3437109
• 摩尔折射率: 104.1281 cm^3
• 极化性: 40.26399 Å^3
• 极化表面积: 70.15 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: 2.97
• LOG S: -4.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4