N-cyclohexyl-N-methyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 349885
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H32N4O/c1-23-13-16-10-11-18(15-23)25(14-16)21(26)19-9-6-12-22-20(19)24(2)17-7-4-3-5-8-17/h6,9,12,16-18H,3-5,7-8,10-11,13-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: TYSZFSRUNNOZOX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: N-cyclohexyl-N-methyl-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: N-cyclohexyl-N-methyl-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23287612
• LogD (pH = 7.4): 2.0934846
• Log P: 2.9725435
• 摩尔折射率: 106.4007 cm^3
• 极化性: 40.366653 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3