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

• ChemBase编号: 593834
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(OC)c3c(c1)OCO3)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H20N4O3/c1-24-11-3-4-14(24)18-13(7-11)23-20(22)12(8-21)17(18)10-5-15(25-2)19-16(6-10)26-9-27-19/h5-6,11,14H,3-4,7,9H2,1-2H3,(H2,22,23)/t11-,14+/m0/s1
• InChIKey: XEMDXADMSRORRV-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(7-methoxy-2H-1,3-benzodioxol-5-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-(7-methoxy-2H-1,3-benzodioxol-5-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-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.499939
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5788617
• LogD (pH = 7.4): 1.1949534
• Log P: 2.026429
• 摩尔折射率: 100.1588 cm^3
• 极化性: 39.36972 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.66
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2