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]pyridine-3-carboxamide

• ChemBase编号: 330665
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C24H32N6O/c1-24(2)19-6-5-18(20(24)14-19)16-29-11-8-22-28-27-21(30(22)13-12-29)7-10-26-23(31)17-4-3-9-25-15-17/h3-5,9,15,19-20H,6-8,10-14,16H2,1-2H3,(H,26,31)/t19-,20-/m0/s1
• InChIKey: OTOGOOMTQYVWPW-PMACEKPBSA-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]pyridine-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]pyridine-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]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.841567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5909302
• LogD (pH = 7.4): 0.18618874
• Log P: 1.1288148
• 摩尔折射率: 123.4187 cm^3
• 极化性: 46.19781 Å^3
• 极化表面积: 75.94 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: 1.68
• LOG S: -4.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6