N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 516906
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O2/c1-13-4-6-16(7-5-13)19-11-24(10-18-14(2)23-26-15(18)3)12-20(19)22-21(25)17-8-9-17/h4-7,17,19-20H,8-12H2,1-3H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: VDGGFIWRDONBTI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16982657
• LogD (pH = 7.4): 1.6041886
• Log P: 2.4865294
• 摩尔折射率: 102.6959 cm^3
• 极化性: 39.040543 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5