1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 744028
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: N1(C(=O)CCSC)CC(C2(CC1)CCN(Cc1nc[nH]c1)CC2)CO
• Canonical SMILES: CSCCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H30N4O2S/c1-25-9-2-17(24)22-8-5-18(15(11-22)13-23)3-6-21(7-4-18)12-16-10-19-14-20-16/h10,14-15,23H,2-9,11-13H2,1H3,(H,19,20)
• InChIKey: POMGQMGKJKZSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one
• 别名: {9-(1H-imidazol-4-ylmethyl)-3-[3-(methylthio)propanoyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• LogD (pH = 5.5): -2.8393211
• LogD (pH = 7.4): -1.0117396
• Log P: -0.18693092
• 摩尔折射率: 102.3778 cm^3
• 极化性: 39.729023 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.907295
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.55
• LOG S: -2.71
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2