(1R,5R)-6-(cyclopropylmethyl)-3-(2-methyl-4-phenylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 542729
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1nccc(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-17-23(22(11-12-25-17)20-5-3-2-4-6-20)24(28)27-15-19-9-10-21(16-27)26(14-19)13-18-7-8-18/h2-6,11-12,18-19,21H,7-10,13-16H2,1H3/t19-,21-/m1/s1
• InChIKey: HTEZUAKRKBUWNU-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-methyl-4-phenylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-methyl-4-phenylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.284739
• LogD (pH = 7.4): 1.329166
• Log P: 3.0299444
• 摩尔折射率: 112.3141 cm^3
• 极化性: 44.620373 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4