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

• ChemBase编号: 513613
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H29N5O2/c23-12-16-11-21(17(24)5-8-22-14-18-13-19-22)10-15(16)9-20-6-3-1-2-4-7-20/h13-16,23H,1-12H2/t15-,16-/m1/s1
• InChIKey: AZLOWUQPIYRWOF-HZPDHXFCSA-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-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -4.0181284
• LogD (pH = 7.4): -2.9476194
• Log P: -0.58082753
• 摩尔折射率: 105.1489 cm^3
• 极化性: 35.79586 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.26
• LOG S: -2.73
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6