(1R,5R)-6-[(1-methyl-1H-indol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 524594
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3n(c4c(c3)cccc4)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-19(10-17-4-2-3-5-21(17)25)15-26-12-16-6-7-18(26)14-27(13-16)22(28)20-11-23-8-9-24-20/h2-5,8-11,16,18H,6-7,12-15H2,1H3/t16-,18-/m1/s1
• InChIKey: DHZVBIZRGJWLKQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-methyl-1H-indol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-methylindol-2-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-methyl-1H-indol-2-yl)methyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76494867
• LogD (pH = 7.4): 0.98517084
• Log P: 1.6058618
• 摩尔折射率: 108.5888 cm^3
• 极化性: 42.741257 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3