(1R,9S)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 846605
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N)c1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)c1c(C#N)c(N)nc2c1[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C21H24N4O2/c1-25-14-5-3-7-18(25)20-17(11-14)24-21(23)16(12-22)19(20)13-4-2-6-15(10-13)27-9-8-26/h2,4,6,10,14,18,26H,3,5,7-9,11H2,1H3,(H2,23,24)/t14-,18+/m0/s1
• InChIKey: JSNJXZMCHXAXME-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,9S*)-2-amino-4-[3-(2-hydroxyethoxy)phenyl]-11-methyl-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.102156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3115916
• LogD (pH = 7.4): 1.4530634
• Log P: 2.1576622
• 摩尔折射率: 105.2852 cm^3
• 极化性: 41.21459 Å^3
• 极化表面积: 95.4 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: 2
• Log P: 2.45
• LOG S: -3.21
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4