N-(cyclohex-1-en-1-ylmethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 348740
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1=CCCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-23-18-8-7-15(19(26)21-12-14-5-3-2-4-6-14)11-17(18)22-20(23)24-10-9-16(25)13-24/h5,7-8,11,16,25H,2-4,6,9-10,12-13H2,1H3,(H,21,26)/t16-/m0/s1
• InChIKey: AHAWUWCFWUXFNY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2343616
• LogD (pH = 7.4): 2.3920739
• Log P: 2.3945477
• 摩尔折射率: 103.1191 cm^3
• 极化性: 39.548637 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4