2-[methyl(phenyl)amino]-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 442713
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CN(c2ccccc2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CN(c1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-16-20(23-15-22-16)13-25-10-17-8-9-19(12-25)26(11-17)21(27)14-24(2)18-6-4-3-5-7-18/h3-7,15,17,19H,8-14H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
• InChIKey: SBFGZUNNFZCDPQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(phenyl)amino]-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: N-methyl-N-(2-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)aniline

理论计算性质

JChem

• Acid pKa: 14.055639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9496554
• LogD (pH = 7.4): 0.81533355
• Log P: 1.2742627
• 摩尔折射率: 108.0947 cm^3
• 极化性: 41.17508 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.42
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5