4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(dimethyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 728286
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCN2[C@H](C1)CCC2)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C20H28N6O/c1-15-21-20(23-24(15)2)22-19(27)17-8-6-16(7-9-17)13-25-10-4-12-26-11-3-5-18(26)14-25/h6-9,18H,3-5,10-14H2,1-2H3,(H,22,23,27)/t18-/m0/s1
• InChIKey: UHYMYRFSUYJCRW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(dimethyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(dimethyl-1,2,4-triazol-3-yl)benzamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.147457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.656125
• LogD (pH = 7.4): -1.1159117
• Log P: 1.4901688
• 摩尔折射率: 120.7251 cm^3
• 极化性: 40.556404 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4