1-{6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 598040
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H25N3O3/c1-13(22)14-2-3-17(18-8-14)20-10-15(16(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,8,15-16,21H,4-7,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: XIFXSRGLIBZJMA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.331096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2562207
• LogD (pH = 7.4): -0.19928077
• Log P: -0.14853229
• 摩尔折射率: 89.9913 cm^3
• 极化性: 34.114918 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.08
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5