[(1R,3S,3aS,6aR)-5-ethyl-1-(1H-indol-3-ylmethyl)-3-(1-methyl-1H-imidazol-5-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 858456
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)CC)(Cc1c[nH]c2c1cccc2)CO)c1n(cnc1)C
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2c1cncn1C)(CO)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N5O/c1-3-27-11-17-18(12-27)22(13-28,25-21(17)20-10-23-14-26(20)2)8-15-9-24-19-7-5-4-6-16(15)19/h4-7,9-10,14,17-18,21,24-25,28H,3,8,11-13H2,1-2H3/t17-,18+,21+,22+/m1/s1
• InChIKey: ZJNPDHGGYNJSBY-KSCDAYEDSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-5-ethyl-1-(1H-indol-3-ylmethyl)-3-(1-methyl-1H-imidazol-5-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-5-ethyl-1-(1H-indol-3-ylmethyl)-3-(3-methylimidazol-4-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-5-ethyl-1-(1H-indol-3-ylmethyl)-3-(1-methyl-1H-imidazol-5-yl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.752173
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4055557
• LogD (pH = 7.4): -2.0029862
• Log P: 0.95152986
• 摩尔折射率: 111.3695 cm^3
• 极化性: 44.271835 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.15
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5