[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 366330
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(Cc1ccccn1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H25N3O/c1-24-17-7-5-15(6-8-17)12-23(13-16-4-2-3-9-22-16)14-20-18-10-21-11-19(18)20/h2-9,18-21H,10-14H2,1H3/t18-,19+,20+
• InChIKey: JZIUAVUMXSMCFS-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-N-(4-methoxybenzyl)-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8389697
• LogD (pH = 7.4): -1.9642199
• Log P: 1.8266853
• 摩尔折射率: 95.9108 cm^3
• 极化性: 37.887775 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -0.99
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7