2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase编号: 479006
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(CCO)CO)CN(C2)CC)c1c2c(ccc1OC)cccc2
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)CC)c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C22H30N2O3/c1-3-24-12-17-18(13-24)22(14-26,10-11-25)23-21(17)20-16-7-5-4-6-15(16)8-9-19(20)27-2/h4-9,17-18,21,23,25-26H,3,10-14H2,1-2H3/t17-,18+,21+,22+/m1/s1
• InChIKey: UMVAPMQLWUVDQS-KSCDAYEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[(1R,3S,3aS,6aR)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxynaphthalen-1-yl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• 别名: 2-[(1R*,3S*,3aS*,6aR*)-5-ethyl-1-(hydroxymethyl)-3-(2-methoxy-1-naphthyl)octahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.731677
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3037376
• LogD (pH = 7.4): -1.9176828
• Log P: 1.0160896
• 摩尔折射率: 107.2575 cm^3
• 极化性: 43.458694 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.14
• LOG S: -2.72
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6