2-(dimethylamino)-N-methyl-N-[1-(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)-2-phenylethyl]acetamide

• ChemBase编号: 359428
• 分子式: C25H39N5O2S
• 平均质量: 473.67446
• 单一同位素质量: 473.28244651
• SMILES: C1(=S)N[C@H](CC(=O)N2CCC(C(N(C(=O)CN(C)C)C)Cc3ccccc3)CC2)C[C@H](N1)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccccc1)C)C
• InChI: InChI=1S/C25H39N5O2S/c1-18-14-21(27-25(33)26-18)16-23(31)30-12-10-20(11-13-30)22(15-19-8-6-5-7-9-19)29(4)24(32)17-28(2)3/h5-9,18,20-22H,10-17H2,1-4H3,(H2,26,27,33)/t18-,21+,22?/m1/s1
• InChIKey: SDVCEMCQFLJBJU-LJDIEGPPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[1-(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)-2-phenylethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-[1-(1-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}piperidin-4-yl)-2-phenylethyl]acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-[1-(1-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetyl}-4-piperidinyl)-2-phenylethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6180963
• LogD (pH = 7.4): 1.0188177
• Log P: 1.3722714
• 摩尔折射率: 137.319 cm^3
• 极化性: 53.514088 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.0
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 7