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

• ChemBase编号: 512617
• 分子式: C20H29N3
• 平均质量: 311.46436
• 单一同位素质量: 311.23614794
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H29N3/c1-2-4-15(5-3-1)10-22-11-16-6-7-17(13-22)23(12-16)14-20-18-8-21-9-19(18)20/h1-5,16-21H,6-14H2/t16-,17+,18-,19+,20+/m0/s1
• InChIKey: BJIFKTVZYHUTTB-PXTPFGJHSA-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-benzyl-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-benzyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-benzyl-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): -5.108956
• LogD (pH = 7.4): -2.76309
• Log P: 1.8132896
• 摩尔折射率: 95.3856 cm^3
• 极化性: 37.82098 Å^3
• 极化表面积: 18.51 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.04
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4