{[(1R,5S,6R)-3-cyclopentanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 515861
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: [C@@H]12[C@@H]([C@H]1CN(CCCCN1CCOCC1)C)CN(C2)C(=O)C1CCCC1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)C1CCCC1)CCCCN1CCOCC1
• InChI: InChI=1S/C21H37N3O2/c1-22(8-4-5-9-23-10-12-26-13-11-23)14-18-19-15-24(16-20(18)19)21(25)17-6-2-3-7-17/h17-20H,2-16H2,1H3/t18-,19-,20+
• InChIKey: ICNGVRKGNPFZTC-OWZKRDHZSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-cyclopentanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: {[(1R,5S,6R)-3-cyclopentanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-{[(1R*,5S*,6r)-3-(cyclopentylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-methyl-4-morpholin-4-ylbutan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.211012
• LogD (pH = 7.4): -1.6991997
• Log P: 1.3279531
• 摩尔折射率: 105.6722 cm^3
• 极化性: 41.44505 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.05
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8