(2S,4R,5R)-8-amino-10-(4-methanesulfonylphenyl)-5-methyl-2-(propan-2-yl)-7-azatricyclo[4.4.0.02,4]deca-1(6),7,9-triene-9-carbonitrile

• ChemBase编号: 502431
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: [C@]12([C@H](C2)[C@H](c2c1c(c(c(n2)N)C#N)c1ccc(S(=O)(=O)C)cc1)C)C(C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)S(=O)(=O)C)[C@@]1(C[C@@H]1[C@H]2C)C(C)C
• InChI: InChI=1S/C21H23N3O2S/c1-11(2)21-9-16(21)12(3)19-18(21)17(15(10-22)20(23)24-19)13-5-7-14(8-6-13)27(4,25)26/h5-8,11-12,16H,9H2,1-4H3,(H2,23,24)/t12-,16-,21+/m1/s1
• InChIKey: IWCHETNTQAAGJT-FFUDGTDTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,5R)-8-amino-10-(4-methanesulfonylphenyl)-5-methyl-2-(propan-2-yl)-7-azatricyclo[4.4.0.0^2,^4]deca-1(6),7,9-triene-9-carbonitrile
• IUPAC传统名: (2S,4R,5R)-8-amino-2-isopropyl-10-(4-methanesulfonylphenyl)-5-methyl-7-azatricyclo[4.4.0.0^2,^4]deca-1(6),7,9-triene-9-carbonitrile
• 别名: (4bS,5aR,6R)-2-amino-4b-isopropyl-6-methyl-4-[4-(methylsulfonyl)phenyl]-4b,5,5a,6-tetrahydrocyclopropa[3,4]cyclopenta[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.692776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9755
• LogD (pH = 7.4): 2.9865584
• Log P: 2.9867013
• 摩尔折射率: 107.127 cm^3
• 极化性: 42.448524 Å^3
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.52
• 极化表面积: 96.84 Å^2
• 可自由旋转的化学键: 3