N-[1-(ethylsulfanyl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine

• ChemBase编号: 477629
• 分子式: C15H30N2OS
• 平均质量: 286.4765
• 单一同位素质量: 286.20788459
• SMILES: C1(NC(CSCC)C)(CN2CCOCC2)CCCC1
• Canonical SMILES: CCSCC(NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C15H30N2OS/c1-3-19-12-14(2)16-15(6-4-5-7-15)13-17-8-10-18-11-9-17/h14,16H,3-13H2,1-2H3
• InChIKey: CVIRLNVEVVGHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(ethylsulfanyl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine
• IUPAC传统名: N-[1-(ethylsulfanyl)propan-2-yl]-1-(morpholin-4-ylmethyl)cyclopentan-1-amine
• 别名: N-[2-(ethylthio)-1-methylethyl]-1-(morpholin-4-ylmethyl)cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0206976
• LogD (pH = 7.4): -0.24030457
• Log P: 2.3477104
• 摩尔折射率: 84.4323 cm^3
• 极化性: 33.713688 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.16
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7