N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 320989
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C22H33N5O2/c1-16(2)18-5-3-17(4-6-18)14-26-9-7-20-24-25-21(27(20)11-10-26)13-23-22(28)19-8-12-29-15-19/h3,18-19H,1,4-15H2,2H3,(H,23,28)/t18-,19?/m1/s1
• InChIKey: VIDPYZJWXTZZGJ-MRTLOADZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.203497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6297021
• LogD (pH = 7.4): 0.13056378
• Log P: 0.80579585
• 摩尔折射率: 115.9594 cm^3
• 极化性: 43.69632 Å^3
• 极化表面积: 72.28 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: 1.1
• LOG S: -3.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6