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

• ChemBase编号: 654247
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCC1=CCCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24-19-8-7-16(20(27)22-11-9-15-5-3-2-4-6-15)13-18(19)23-21(24)25-12-10-17(26)14-25/h5,7-8,13,17,26H,2-4,6,9-12,14H2,1H3,(H,22,27)/t17-/m0/s1
• InChIKey: KIQNVDDSTOSIPF-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5221164
• LogD (pH = 7.4): 2.680718
• Log P: 2.683209
• 摩尔折射率: 107.8741 cm^3
• 极化性: 41.391182 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5