N,N-dimethyl-5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase编号: 788292
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C20H30N6/c1-15-19(23-14-22-15)13-25-9-17-4-6-18(12-25)26(11-17)10-16-5-7-20(21-8-16)24(2)3/h5,7-8,14,17-18H,4,6,9-13H2,1-3H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: HOCMTTUAZOJZIZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)pyridin-2-amine

理论计算性质

JChem

• 摩尔折射率: 107.0938 cm^3
• 极化性: 40.59453 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1345894
• LogD (pH = 7.4): 0.59070885
• Log P: 1.4740517

Provided by Chembridge

• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.49