N-[(3S,4R)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 521063
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncnc1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)18-10-24(11-19(18)23-15(3)26)8-16-5-6-20(27-4)17(7-16)9-25-13-21-12-22-25/h5-7,12-14,18-19H,8-11H2,1-4H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: GLLSBJSRRBTSDI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.378828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4842365
• LogD (pH = 7.4): 0.26455462
• Log P: 1.4037608
• 摩尔折射率: 117.2802 cm^3
• 极化性: 40.546444 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: 0.82
• LOG S: -2.61
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7