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

• ChemBase编号: 556904
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(c3oc(cc3)CC)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H20N4O/c1-3-11-5-7-15(23-11)16-12(9-19)18(20)21-13-8-10-4-6-14(17(13)16)22(10)2/h5,7,10,14H,3-4,6,8H2,1-2H3,(H2,20,21)/t10-,14+/m0/s1
• InChIKey: NFSZTIXZOSKIAY-IINYFYTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.206392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07526172
• LogD (pH = 7.4): 1.6825408
• Log P: 2.343197
• 摩尔折射率: 89.9933 cm^3
• 极化性: 34.87286 Å^3
• 极化表面积: 79.08 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.61
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 2