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

• ChemBase编号: 614398
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(cn(c(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCC1)C)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H29N3O2/c1-14(23)15-7-18(19(2)8-15)12-21-10-16(17(11-21)13-22)9-20-5-3-4-6-20/h7-8,16-17,22H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XFNOBDWKQIWMOX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.293637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.041062
• LogD (pH = 7.4): -1.8981825
• Log P: 0.15589474
• 摩尔折射率: 93.9483 cm^3
• 极化性: 36.00436 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -0.39
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6