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

• ChemBase编号: 764267
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(c2oc(cc2)c2c(C#N)cccc2)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1ccccc1C#N)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C22H17N5O/c23-10-12-3-1-2-4-14(12)18-7-8-19(28-18)20-15(11-24)22(25)27-17-9-13-5-6-16(26-13)21(17)20/h1-4,7-8,13,16,26H,5-6,9H2,(H2,25,27)/t13-,16+/m0/s1
• InChIKey: ZNSUURYENVQYFJ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.200386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5618654
• LogD (pH = 7.4): 0.07279474
• Log P: 2.6613882
• 摩尔折射率: 105.7602 cm^3
• 极化性: 42.246346 Å^3
• 极化表面积: 111.66 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: 2
• Log P: 3.2
• LOG S: -3.87
• 极化表面积: 111.66 Å^2
• 可自由旋转的化学键: 2