N-[2-(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 352313
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(c1cocc1)NCCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H31N5O2/c1-23(2)18-4-3-16(19(23)13-18)14-27-9-6-21-26-25-20(28(21)11-10-27)5-8-24-22(29)17-7-12-30-15-17/h3,7,12,15,18-19H,4-6,8-11,13-14H2,1-2H3,(H,24,29)/t18-,19-/m0/s1
• InChIKey: SWWIPZORWPBDJM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-3-carboxamide
• 别名: N-[2-(7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2279073
• LogD (pH = 7.4): 0.54417145
• Log P: 1.4867327
• 摩尔折射率: 118.089 cm^3
• 极化性: 43.97366 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.42
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6