1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propan-1-one

• ChemBase编号: 577179
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N1C[C@H](CC1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O4S/c1-21-17-5-4-15(28(26,27)23-9-2-3-10-23)12-16(17)20-18(21)6-7-19(25)22-11-8-14(24)13-22/h4-5,12,14,24H,2-3,6-11,13H2,1H3/t14-/m0/s1
• InChIKey: FJCDYONWOJKDIA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propan-1-one
• 别名: (3S)-1-{3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.827515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21903273
• LogD (pH = 7.4): -0.21130227
• Log P: -0.21120273
• 摩尔折射率: 105.166 cm^3
• 极化性: 42.3377 Å^3
• 极化表面积: 95.74 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: 0.25
• LOG S: -2.81
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4