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

• ChemBase编号: 665749
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(CN(C)C)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)CN(C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H25N5/c1-25(2)12-13-5-4-6-14(9-13)19-16(11-22)21(23)24-17-10-15-7-8-18(20(17)19)26(15)3/h4-6,9,15,18H,7-8,10,12H2,1-3H3,(H2,23,24)/t15-,18+/m0/s1
• InChIKey: MZSFKTMGINFNAW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-{3-[(dimethylamino)methyl]phenyl}-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-{3-[(dimethylamino)methyl]phenyl}-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-{3-[(dimethylamino)methyl]phenyl}-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.511696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5209787
• LogD (pH = 7.4): -0.19583976
• Log P: 2.5022635
• 摩尔折射率: 106.4714 cm^3
• 极化性: 41.491398 Å^3
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.43
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 3