1-(5-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 700128
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(cn(c(c1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H31N3O3/c1-14(24)15-7-18(20(2)8-15)12-22-10-16(17(11-22)13-23)9-21-5-3-19(25)4-6-21/h7-8,16-17,19,23,25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: RTHBBLLYLRWOHW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-[5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.931681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.850598
• LogD (pH = 7.4): -2.4126778
• Log P: -0.9318431
• 摩尔折射率: 100.1316 cm^3
• 极化性: 38.469803 Å^3
• 极化表面积: 68.94 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: -1.43
• LOG S: 0.46
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6