(1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 316123
• 分子式: C22H33N3
• 平均质量: 339.51752
• 单一同位素质量: 339.26744807
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C22H33N3/c1-2-5-17(6-3-1)7-4-10-24-13-18-8-9-19(15-24)25(14-18)16-22-20-11-23-12-21(20)22/h1-3,5-6,18-23H,4,7-16H2/t18-,19+,20-,21+,22+/m0/s1
• InChIKey: ABMXXWWLKKJNMC-MLBCHFTJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.353442
• LogD (pH = 7.4): -3.166294
• Log P: 2.5465195
• 摩尔折射率: 104.7416 cm^3
• 极化性: 41.43748 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 6