(1R,5R)-3-benzoyl-6-[(1-methyl-1H-indol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 322885
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C24H27N3O/c1-25-12-11-21-13-18(8-10-23(21)25)14-26-15-19-7-9-22(26)17-27(16-19)24(28)20-5-3-2-4-6-20/h2-6,8,10-13,19,22H,7,9,14-17H2,1H3/t19-,22-/m1/s1
• InChIKey: LEQZJOCNJXJXAM-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.90516806
• LogD (pH = 7.4): 2.6647139
• Log P: 3.7353551
• 摩尔折射率: 113.3971 cm^3
• 极化性: 44.572735 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0