N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 588174
• 分子式: C17H29ClN4O2
• 平均质量: 356.89076
• 单一同位素质量: 356.19790387
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1
• InChIKey: TWVYTABURMVBSJ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-{(3R*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-3-hydroxypropanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.57

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.823977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0444249
• LogD (pH = 7.4): 0.64766973
• Log P: 1.0942047
• 摩尔折射率: 107.4562 cm^3
• 极化性: 37.317482 Å^3
• 极化表面积: 70.39 Å^2