(3S)-1-[5-(3,3-diethylpyrrolidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol

• ChemBase编号: 496285
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(CC1)(CC)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C21H30N4O2/c1-4-21(5-2)9-11-25(14-21)19(27)15-6-7-18-17(12-15)22-20(23(18)3)24-10-8-16(26)13-24/h6-7,12,16,26H,4-5,8-11,13-14H2,1-3H3/t16-/m0/s1
• InChIKey: VSLFLSPPWYMNML-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(3,3-diethylpyrrolidine-1-carbonyl)-1-methyl-1H-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(3,3-diethylpyrrolidine-1-carbonyl)-1-methyl-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• 别名: (3S)-1-{5-[(3,3-diethyl-1-pyrrolidinyl)carbonyl]-1-methyl-1H-benzimidazol-2-yl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7134147
• LogD (pH = 7.4): 2.8670776
• Log P: 2.8694746
• 摩尔折射率: 107.1105 cm^3
• 极化性: 41.631527 Å^3
• 极化表面积: 61.6 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4