6-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 479946
• 分子式: C26H36N4O2S
• 平均质量: 468.65464
• 单一同位素质量: 468.25589741
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)[C@H]1NC(=S)N[C@@H](C1)C)CC2
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H36N4O2S/c1-18-15-21(29-24(33)28-18)23(32)30-13-11-25(12-14-30)16-20(25)22(31)27-17-26(9-5-6-10-26)19-7-3-2-4-8-19/h2-4,7-8,18,20-21H,5-6,9-17H2,1H3,(H,27,31)(H2,28,29,33)/t18-,20?,21+/m1/s1
• InChIKey: TUIISZLIJXRPSD-IZWFHCBGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.015377
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.40345
• LogD (pH = 7.4): 2.4034505
• Log P: 2.4034507
• 摩尔折射率: 133.647 cm^3
• 极化性: 52.369324 Å^3
• 极化表面积: 73.47 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: 2.32
• LOG S: -5.54
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5