(1s,4s)-4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}cyclohexan-1-amine

• ChemBase编号: 596382
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: C12(OCCN(C1)C[C@@H]1CC[C@H](N)CC1)CNCCOC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C15H29N3O2/c16-14-3-1-13(2-4-14)9-18-6-8-20-15(11-18)10-17-5-7-19-12-15/h13-14,17H,1-12,16H2/t13-,14+,15?
• InChIKey: JFIXZGXGOBCKGX-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}cyclohexan-1-amine
• 别名: [cis-4-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.7116995
• LogD (pH = 7.4): -4.7539577
• Log P: -0.007016124
• 摩尔折射率: 79.4933 cm^3
• 极化性: 32.134125 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -0.98
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 2