(1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 531743
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C24H31N3O/c1-25-22(20-8-3-2-4-9-20)12-13-23(25)24(28)27-16-19-10-11-21(17-27)26(15-19)14-18-6-5-7-18/h2-4,8-9,12-13,18-19,21H,5-7,10-11,14-17H2,1H3/t19-,21-/m1/s1
• InChIKey: LZGTUFGQKMBGFK-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-5-phenylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39358655
• LogD (pH = 7.4): 1.8481753
• Log P: 3.7043777
• 摩尔折射率: 113.891 cm^3
• 极化性: 45.056335 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.63
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4