(3S)-1-{5-[(3S)-3-ethylmorpholine-4-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 414935
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H](COCC1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H26N4O3/c1-3-14-12-26-9-8-23(14)18(25)13-4-5-17-16(10-13)20-19(21(17)2)22-7-6-15(24)11-22/h4-5,10,14-15,24H,3,6-9,11-12H2,1-2H3/t14-,15-/m0/s1
• InChIKey: VZYNBBVEHNBNGF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[(3S)-3-ethylmorpholine-4-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[(3S)-3-ethylmorpholine-4-carbonyl]-1-methyl-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-(5-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3976384
• LogD (pH = 7.4): 1.5497946
• Log P: 1.5521631
• 摩尔折射率: 99.5151 cm^3
• 极化性: 38.64685 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.92
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3