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

• ChemBase编号: 682131
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2c3[C@@H]4N([C@H](Cc3nc(c2C#N)N)CC4)C2CCCC2)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1C)C)[C@H]1CC[C@@H](C2)N1C1CCCC1
• InChI: InChI=1S/C21H26N6/c1-12-16(11-24-26(12)2)19-15(10-22)21(23)25-17-9-14-7-8-18(20(17)19)27(14)13-5-3-4-6-13/h11,13-14,18H,3-9H2,1-2H3,(H2,23,25)/t14-,18+/m0/s1
• InChIKey: JJBVCVMVFIHPFI-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-12-cyclopentyl-3-(1,5-dimethyl-1H-pyrazol-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-(1,5-dimethylpyrazol-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-(1,5-dimethyl-1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.403917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9106762
• LogD (pH = 7.4): 0.051139396
• Log P: 2.54299
• 摩尔折射率: 118.395 cm^3
• 极化性: 41.372154 Å^3
• 极化表面积: 83.76 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: 3.2
• LOG S: -4.84
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2