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

• ChemBase编号: 621248
• 分子式: C18H18N4S
• 平均质量: 322.42732
• 单一同位素质量: 322.1252176
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(SC)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1SC)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H18N4S/c1-23-15-5-3-2-4-11(15)16-12(9-19)18(20)22-14-8-10-6-7-13(21-10)17(14)16/h2-5,10,13,21H,6-8H2,1H3,(H2,20,22)/t10-,13+/m0/s1
• InChIKey: FZKBRSKGLQXQCZ-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.474115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4199453
• LogD (pH = 7.4): 0.16573215
• Log P: 2.806036
• 摩尔折射率: 95.3929 cm^3
• 极化性: 37.47 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.47
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2