(4S,6R)-6-methyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 433717
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: C1(=S)N[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)C(=O)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H26N4OS/c1-13-10-16(21-18(24)20-13)17(23)19-11-14-4-6-15(7-5-14)12-22-8-2-3-9-22/h4-7,13,16H,2-3,8-12H2,1H3,(H,19,23)(H2,20,21,24)/t13-,16+/m1/s1
• InChIKey: NILIILMUNGEFCT-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-N-[4-(pyrrolidin-1-ylmethyl)benzyl]-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012091
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.8930635
• LogD (pH = 7.4): -0.51520294
• Log P: 1.4567381
• 摩尔折射率: 101.4872 cm^3
• 极化性: 39.410873 Å^3
• 极化表面积: 56.4 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: 3
• Log P: 0.23
• LOG S: -3.23
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 5