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

• ChemBase编号: 316839
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1c(C#N)c(N)nc2c1[C@H]1CC[C@H](N1)C2
• InChI: InChI=1S/C20H20N4O3/c1-25-15-8-17-16(26-4-5-27-17)7-11(15)18-12(9-21)20(22)24-14-6-10-2-3-13(23-10)19(14)18/h7-8,10,13,23H,2-6H2,1H3,(H2,22,24)/t10-,13+/m0/s1
• InChIKey: OPJUDQCWGNHBIZ-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.431068
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6923691
• LogD (pH = 7.4): -1.1007075
• Log P: 1.5332801
• 摩尔折射率: 100.0546 cm^3
• 极化性: 39.37287 Å^3
• 极化表面积: 102.42 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.35
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 2