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

• ChemBase编号: 817935
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(c2c(nc1N)C[C@H]1N[C@@H]2CC1)COCc1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1COCc1ccccc1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C19H20N4O/c20-9-14-15(11-24-10-12-4-2-1-3-5-12)18-16-7-6-13(22-16)8-17(18)23-19(14)21/h1-5,13,16,22H,6-8,10-11H2,(H2,21,23)/t13-,16+/m0/s1
• InChIKey: HVMLWBBWCZGORJ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.48667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0653007
• LogD (pH = 7.4): -0.11944218
• Log P: 2.1308434
• 摩尔折射率: 93.6775 cm^3
• 极化性: 35.5577 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4