1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one

• ChemBase编号: 683221
• 分子式: C17H28ClN5O2
• 平均质量: 369.88952
• 单一同位素质量: 369.19315284
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H28ClN5O2/c18-17-19-15(20-21-17)5-6-16(25)23-10-13(14(11-23)12-24)9-22-7-3-1-2-4-8-22/h13-14,24H,1-12H2,(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: XLPMHCKWVGVXFP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-chloro-2H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.359442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9855707
• LogD (pH = 7.4): -1.8799636
• Log P: -1.0081152
• 摩尔折射率: 99.9815 cm^3
• 极化性: 37.84154 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.86
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6