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

• ChemBase编号: 465492
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H27N5O3/c1-12-17-15(19-18-12)2-3-16(23)21-9-13(14(10-21)11-22)8-20-4-6-24-7-5-20/h13-14,22H,2-11H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: FASGYAIIHIHZRO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: [(3R*,4R*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 9.135762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0089555
• LogD (pH = 7.4): -1.5546743
• Log P: -1.4407116
• 摩尔折射率: 91.4388 cm^3
• 极化性: 34.606953 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -2.09
• LOG S: -1.19
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 6