4-[(2-cyclopentyl-2-phenylethyl)amino]-1λ4-thian-1-one

• ChemBase编号: 634921
• 分子式: C18H27NOS
• 平均质量: 305.47808
• 单一同位素质量: 305.18133549
• SMILES: S1(=O)CCC(NCC(c2ccccc2)C2CCCC2)CC1
• Canonical SMILES: O=S1CCC(CC1)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C18H27NOS/c20-21-12-10-17(11-13-21)19-14-18(16-8-4-5-9-16)15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14H2
• InChIKey: QDXKSNALSBJCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclopentyl-2-phenylethyl)amino]-1λ^4-thian-1-one
• IUPAC传统名: 4-[(2-cyclopentyl-2-phenylethyl)amino]-1λ^4-thian-1-one
• 别名: (2-cyclopentyl-2-phenylethyl)(1-oxidotetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1432331
• LogD (pH = 7.4): -0.43517578
• Log P: 2.0753772
• 摩尔折射率: 91.2148 cm^3
• 极化性: 36.053005 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.44
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5