N-[1-(hydroxymethyl)cyclohexyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 838459
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1(CO)CCCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: OCC1(CCCCC1)NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C20H28N4O3/c1-23-17-6-5-14(18(27)22-20(13-25)8-3-2-4-9-20)11-16(17)21-19(23)24-10-7-15(26)12-24/h5-6,11,15,25-26H,2-4,7-10,12-13H2,1H3,(H,22,27)/t15-/m0/s1
• InChIKey: FJXQALCMFLKCPE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclohexyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclohexyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclohexyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.328479
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4815782
• LogD (pH = 7.4): 1.638371
• Log P: 1.6408274
• 摩尔折射率: 103.7972 cm^3
• 极化性: 40.414276 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4