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

• ChemBase编号: 504569
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C23H29N3O/c1-24-21(19-5-3-2-4-6-19)11-12-22(24)23(27)26-15-18-9-10-20(16-26)25(14-18)13-17-7-8-17/h2-6,11-12,17-18,20H,7-10,13-16H2,1H3/t18-,20-/m1/s1
• InChIKey: LZUWKIJUUHSBET-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-methyl-5-phenylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-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): 0.039069977
• LogD (pH = 7.4): 1.6131244
• Log P: 3.259809
• 摩尔折射率: 109.29 cm^3
• 极化性: 43.210217 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: 2.57
• LOG S: -4.04
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4