(1R,9S)-5-amino-13-methyl-3-(thiophen-3-yl)-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 497743
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N)c1cscc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cscc1)[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C17H18N4S/c1-21-11-3-2-4-14(21)16-13(7-11)20-17(19)12(8-18)15(16)10-5-6-22-9-10/h5-6,9,11,14H,2-4,7H2,1H3,(H2,19,20)/t11-,14+/m0/s1
• InChIKey: RZBHNFAAEUKVLH-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-13-methyl-3-(thiophen-3-yl)-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-13-methyl-3-(thiophen-3-yl)-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,9S*)-2-amino-11-methyl-4-(3-thienyl)-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.477531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35082585
• LogD (pH = 7.4): 2.111134
• Log P: 2.7858775
• 摩尔折射率: 89.6355 cm^3
• 极化性: 34.890945 Å^3
• 极化表面积: 65.94 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: 1
• Log P: 3.34
• LOG S: -3.57
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 1