(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 635713
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(n(c2c(c1)cccc2)C)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H29N5/c1-16-21(24-15-23-16)14-26-10-17-7-8-19(12-26)27(11-17)13-20-9-18-5-3-4-6-22(18)25(20)2/h3-6,9,15,17,19H,7-8,10-14H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: XRTCMDQMZWFOPE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(1-methylindol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0351781
• LogD (pH = 7.4): 1.4741597
• Log P: 2.2316618
• 摩尔折射率: 110.3693 cm^3
• 极化性: 43.687077 Å^3
• 极化表面积: 40.09 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.52
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4