(1R,5R)-3-(1-tert-butyl-1H-pyrrole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 564798
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H31N3O/c1-20(2,3)23-9-8-17(13-23)19(24)22-12-16-6-7-18(14-22)21(11-16)10-15-4-5-15/h8-9,13,15-16,18H,4-7,10-12,14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: PXTMJLNXXYLTSQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-tert-butyl-1H-pyrrole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-tert-butylpyrrole-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-6-(cyclopropylmethyl)-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): -0.42495736
• LogD (pH = 7.4): 1.1148738
• Log P: 2.8265412
• 摩尔折射率: 98.2044 cm^3
• 极化性: 37.755108 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: 2.26
• LOG S: -3.53
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4