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

• ChemBase编号: 519077
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c12[C@@H]3N([C@H](Cc2nc(c(c1c1ccncc1)C#N)N)CC3)C1CCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccncc1)[C@H]1CC[C@@H](C2)N1C1CCCC1
• InChI: InChI=1S/C21H23N5/c22-12-16-19(13-7-9-24-10-8-13)20-17(25-21(16)23)11-15-5-6-18(20)26(15)14-3-1-2-4-14/h7-10,14-15,18H,1-6,11H2,(H2,23,25)/t15-,18+/m0/s1
• InChIKey: WVKFDGJBFMYNHT-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.49956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7812885
• LogD (pH = 7.4): 0.08259902
• Log P: 2.6978962
• 摩尔折射率: 102.185 cm^3
• 极化性: 40.15642 Å^3
• 极化表面积: 78.83 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: 3.21
• LOG S: -4.72
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 2