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

• ChemBase编号: 518014
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(cn(c(c1)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO)C)C(=O)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C21H36N4O2/c1-17(27)20-10-21(23(3)14-20)15-25-12-18(9-19(13-25)16-26)11-24-6-4-5-22(2)7-8-24/h10,14,18-19,26H,4-9,11-13,15-16H2,1-3H3/t18-,19+/m1/s1
• InChIKey: RHYDVXRTTZKTHL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.368049
• LogD (pH = 7.4): -2.2590904
• Log P: 0.10174526
• 摩尔折射率: 111.9238 cm^3
• 极化性: 43.057842 Å^3
• 极化表面积: 51.95 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: 1
• Log P: -0.33
• LOG S: -1.38
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6