N-[(3S,4R)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 366449
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-13-3-5-15(6-4-13)17-11-23(12-18(17)22-14(2)25)19(26)7-8-24-10-16(20)9-21-24/h3-6,9-10,17-18H,7-8,11-12H2,1-2H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: OIBOKALXGYWUAM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.079139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4571549
• LogD (pH = 7.4): 1.4571695
• Log P: 1.4571697
• 摩尔折射率: 111.6786 cm^3
• 极化性: 38.6808 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5