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

• ChemBase编号: 525146
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H31N5O2/c24-13-17-12-22(18(25)6-5-9-23-15-19-14-20-23)11-16(17)10-21-7-3-1-2-4-8-21/h14-17,24H,1-13H2/t16-,17-/m1/s1
• InChIKey: HSCLNKZKLGSGRX-IAGOWNOFSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7294693
• LogD (pH = 7.4): -2.6589582
• Log P: -0.29216632
• 摩尔折射率: 109.9039 cm^3
• 极化性: 37.63242 Å^3
• 极化表面积: 74.49 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: -0.04
• LOG S: -3.02
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7