(1S,9S)-11-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 610239
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-2-3-6-17-21-15(19(20)22-17)12-23-9-13-8-14(11-23)16-5-4-7-18(25)24(16)10-13/h4-5,7,13-14H,2-3,6,8-12H2,1H3,(H,21,22)
• InChIKey: CJUWYVGPSHJGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 10.318375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26827037
• LogD (pH = 7.4): 1.660489
• Log P: 1.8224626
• 摩尔折射率: 102.3437 cm^3
• 极化性: 38.49953 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5