(1R,9S)-5-amino-3-(4-methanesulfonylphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 646423
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1ccc(S(=O)(=O)C)cc1)C#N)N)CC3)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)S(=O)(=O)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C19H20N4O2S/c1-23-12-5-8-16(23)18-15(9-12)22-19(21)14(10-20)17(18)11-3-6-13(7-4-11)26(2,24)25/h3-4,6-7,12,16H,5,8-9H2,1-2H3,(H2,21,22)/t12-,16+/m0/s1
• InChIKey: NCDSQZNPUVLVSE-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(4-methanesulfonylphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(4-methanesulfonylphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-10-methyl-4-[4-(methylsulfonyl)phenyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.28271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.061827023
• LogD (pH = 7.4): 1.2993907
• Log P: 1.4011754
• 摩尔折射率: 101.9323 cm^3
• 极化性: 40.366405 Å^3
• 极化表面积: 100.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.24
• 极化表面积: 100.08 Å^2
• 可自由旋转的化学键: 2