N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 379669
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CC1(CO)CCCC1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)C
• InChI: InChI=1S/C21H30N4O3/c1-23(13-21(14-26)8-3-4-9-21)19(28)15-5-6-18-17(11-15)22-20(24(18)2)25-10-7-16(27)12-25/h5-6,11,16,26-27H,3-4,7-10,12-14H2,1-2H3/t16-/m0/s1
• InChIKey: NCBDCZZCMDKEHU-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.631216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4417046
• LogD (pH = 7.4): 1.5960997
• Log P: 1.5985105
• 摩尔折射率: 108.8146 cm^3
• 极化性: 42.253857 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.45
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5