N-[(3R,4S)-4-cyclopropyl-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]-2-ethoxyacetamide

• ChemBase编号: 606399
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n(c(nn1)C)C)CN1C[C@@H]([C@@H](NC(=O)COCC)C1)C1CC1
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C16H27N5O2/c1-4-23-10-16(22)17-14-8-21(7-13(14)12-5-6-12)9-15-19-18-11(2)20(15)3/h12-14H,4-10H2,1-3H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: JAHWMQAJOYAQPR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]-2-ethoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]-2-ethoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3-pyrrolidinyl}-2-ethoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.12588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.077973
• LogD (pH = 7.4): -0.9250358
• Log P: -0.84443533
• 摩尔折射率: 89.3621 cm^3
• 极化性: 33.884403 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.96
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7