(2S,4S)-4-amino-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 783130
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-14(2)24-20(27)18-12-15(22)13-26(18)21(28)17-10-7-11-23-19(17)25(3)16-8-5-4-6-9-16/h7,10-11,14-16,18H,4-6,8-9,12-13,22H2,1-3H3,(H,24,27)/t15-,18-/m0/s1
• InChIKey: MOLPKSVGDIPRKW-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.06732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4948455
• LogD (pH = 7.4): -0.15309909
• Log P: 1.5866119
• 摩尔折射率: 110.7618 cm^3
• 极化性: 42.310707 Å^3
• 极化表面积: 91.56 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: 0.52
• LOG S: -2.47
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5