N-[(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)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 515234
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H33N5O3/c1-24(2)17-5-4-16(19(24)12-17)14-28-9-8-21-26-27-22(29(21)11-10-28)13-25-23(30)20-7-6-18(32-20)15-31-3/h4,6-7,17,19H,5,8-15H2,1-3H3,(H,25,30)/t17-,19-/m0/s1
• InChIKey: ACGWJIWVPRZPAM-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(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)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(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)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[(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)methyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.719333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.719226
• LogD (pH = 7.4): 0.0541914
• Log P: 0.965499
• 摩尔折射率: 124.7117 cm^3
• 极化性: 46.51945 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.43
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6