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]-2-methylpropanamide

• ChemBase编号: 332282
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H35N5O/c1-15(2)21(28)23-9-7-19-24-25-20-8-10-26(11-12-27(19)20)14-16-5-6-17-13-18(16)22(17,3)4/h5,15,17-18H,6-14H2,1-4H3,(H,23,28)/t17-,18-/m0/s1
• InChIKey: ZJBPZXBMOOPLHE-ROUUACIJSA-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]-2-methylpropanamide
• 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]-2-methylpropanamide
• 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]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.520729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97880524
• LogD (pH = 7.4): 0.7932735
• Log P: 1.735835
• 摩尔折射率: 114.1065 cm^3
• 极化性: 43.241226 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5