(4S,6R)-N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 476796
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: C1(=S)N[C@H](C(=O)NCC2OC3(CCN(Cc4ccccc4)CC3)CC2)C[C@H](N1)C
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O2S/c1-16-13-19(25-21(29)24-16)20(27)23-14-18-7-8-22(28-18)9-11-26(12-10-22)15-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,23,27)(H2,24,25,29)/t16-,18?,19+/m1/s1
• InChIKey: WGAWWYNMXBYBJU-WDOSNPKHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-6-methyl-2-thioxohexahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.009194
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5340077
• LogD (pH = 7.4): 0.17652604
• Log P: 1.4787077
• 摩尔折射率: 118.9989 cm^3
• 极化性: 46.74138 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -4.93
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5