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

• ChemBase编号: 538103
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(c3oc(c(c3)C)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc(c(c1)C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H20N4O/c1-9-6-15(23-10(9)2)16-12(8-19)18(20)21-13-7-11-4-5-14(17(13)16)22(11)3/h6,11,14H,4-5,7H2,1-3H3,(H2,20,21)/t11-,14+/m0/s1
• InChIKey: OCLKIPSOYBVFBC-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(4,5-dimethylfuran-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-(4,5-dimethylfuran-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-(4,5-dimethyl-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: 19.206097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09457883
• LogD (pH = 7.4): 1.6646824
• Log P: 2.3340962
• 摩尔折射率: 90.5105 cm^3
• 极化性: 34.793507 Å^3
• 极化表面积: 79.08 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.55
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 1