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

• ChemBase编号: 707235
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1c(OCCN(C)C)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OCCN(C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C22H27N5O/c1-26(2)10-11-28-19-7-5-4-6-15(19)20-16(13-23)22(24)25-17-12-14-8-9-18(21(17)20)27(14)3/h4-7,14,18H,8-12H2,1-3H3,(H2,24,25)/t14-,18+/m0/s1
• InChIKey: LVVNSMLCOFCYLV-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-{2-[2-(dimethylamino)ethoxy]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-{2-[2-(dimethylamino)ethoxy]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-{2-[2-(dimethylamino)ethoxy]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: 19.432558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2154698
• LogD (pH = 7.4): 0.2533785
• Log P: 2.4218402
• 摩尔折射率: 112.411 cm^3
• 极化性: 43.988457 Å^3
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.45
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5