3-(4-methyl-1H-pyrazol-1-yl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 626612
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCn2ncc(c2)C)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)CCn1ncc(c1)C)C(C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)14-9-21(11-17(24)18-4)10-15(14)20-16(23)5-6-22-8-13(3)7-19-22/h7-8,12,14-15H,5-6,9-11H2,1-4H3,(H,18,24)(H,20,23)/t14-,15+/m1/s1
• InChIKey: DPBNNPYDBHWDLT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.390303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8533763
• LogD (pH = 7.4): -0.2241696
• Log P: 0.11873123
• 摩尔折射率: 104.4607 cm^3
• 极化性: 36.07035 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.33
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7