(4S,6R)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 630082
• 分子式: C15H28N4OS
• 平均质量: 312.47402
• 单一同位素质量: 312.19838254
• SMILES: C1(=S)N[C@H](C(=O)N(CCN(C2CCCC2)C)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)N(CCN(C1CCCC1)C)C
• InChI: InChI=1S/C15H28N4OS/c1-11-10-13(17-15(21)16-11)14(20)19(3)9-8-18(2)12-6-4-5-7-12/h11-13H,4-10H2,1-3H3,(H2,16,17,21)/t11-,13+/m1/s1
• InChIKey: SEEMHZDTCIAHHD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,6-dimethyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023113
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.3686295
• LogD (pH = 7.4): -0.9928578
• Log P: 0.98209316
• 摩尔折射率: 90.1199 cm^3
• 极化性: 35.34253 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 0.36
• LOG S: -1.79
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5