(1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 342131
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: C12C(C(=O)N(C3CCSCC3)C)[C@H]3O[C@]2(CN(C1=O)C1CCCCCC1)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)C1CCSCC1
• InChI: InChI=1S/C22H32N2O3S/c1-23(15-9-12-28-13-10-15)20(25)18-17-8-11-22(27-17)14-24(21(26)19(18)22)16-6-4-2-3-5-7-16/h8,11,15-19H,2-7,9-10,12-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: BWVCEANLIVAYOC-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-methyl-1-oxo-N-(tetrahydro-2H-thiopyran-4-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.360369
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8924375
• LogD (pH = 7.4): 1.8924379
• Log P: 1.8924379
• 摩尔折射率: 111.6354 cm^3
• 极化性: 43.546074 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3