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

• ChemBase编号: 727150
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H31N5O2/c1-14-19-17(21-20-14)6-7-18(25)23-11-15(16(12-23)13-24)10-22-8-4-2-3-5-9-22/h15-16,24H,2-13H2,1H3,(H,19,20,21)/t15-,16-/m1/s1
• InChIKey: ZKBAXRYVKWZDRY-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 9.046535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3980162
• LogD (pH = 7.4): -2.2134805
• Log P: -0.922523
• 摩尔折射率: 99.1073 cm^3
• 极化性: 37.55436 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: 0.13
• LOG S: -3.17
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6