(3S)-1-{5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 339250
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C[C@H]3[C@@H](C1)CC=CC3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C21H26N4O2/c1-23-19-7-6-14(10-18(19)22-21(23)24-9-8-17(26)13-24)20(27)25-11-15-4-2-3-5-16(15)12-25/h2-3,6-7,10,15-17,26H,4-5,8-9,11-13H2,1H3/t15-,16+,17-/m0/s1
• InChIKey: FYRPOSWLGGESEP-BBWFWOEESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-methyl-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-{5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-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): 1.8747429
• LogD (pH = 7.4): 2.028402
• Log P: 2.0307992
• 摩尔折射率: 106.4984 cm^3
• 极化性: 40.6612 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.72
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2