1-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl}-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 322184
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C[C@H]2N(CCC1)CCC2)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-17-22-26(21(28)25(17)14-10-18-7-3-2-4-8-18)16-20(27)24-13-6-12-23-11-5-9-19(23)15-24/h2-4,7-8,19H,5-6,9-16H2,1H3/t19-/m0/s1
• InChIKey: OTURWGDTHGRILK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl}-3-methyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl}-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 2-{2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-2-oxoethyl}-5-methyl-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.561097
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0440993
• LogD (pH = 7.4): -0.966525
• Log P: 1.3916647
• 摩尔折射率: 108.1535 cm^3
• 极化性: 41.57721 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.61
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5