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

• ChemBase编号: 780959
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: N1(C(=O)Cn2nncc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1nncc1
• InChI: InChI=1S/C14H23N5O3/c20-11-13-9-18(14(21)10-19-2-1-15-16-19)8-12(13)7-17-3-5-22-6-4-17/h1-2,12-13,20H,3-11H2/t12-,13-/m1/s1
• InChIKey: HQNXVWCBRNHGTM-CHWSQXEVSA-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]-2-(1H-1,2,3-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(1,2,3-triazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(1H-1,2,3-triazol-1-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6788144
• LogD (pH = 7.4): -2.2191937
• Log P: -2.0256317
• 摩尔折射率: 91.9639 cm^3
• 极化性: 31.027489 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.17
• LOG S: -0.91
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5