(3S,7S,8aS)-7-[({3-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 817938
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(OCCN(C)C)ccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCOc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H33N5O3/c1-31(2)10-11-35-21-7-5-6-18(12-21)15-28-20-14-25-26(33)30-24(27(34)32(25)17-20)13-19-16-29-23-9-4-3-8-22(19)23/h3-9,12,16,20,24-25,28-29H,10-11,13-15,17H2,1-2H3,(H,30,33)/t20-,24-,25-/m0/s1
• InChIKey: XQFXXKZSFQOJRJ-OPXMRZJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-[({3-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-[({3-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-(1H-indol-3-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-({3-[2-(dimethylamino)ethoxy]benzyl}amino)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.141963
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2828836
• LogD (pH = 7.4): -1.0064199
• Log P: 1.7181633
• 摩尔折射率: 134.8343 cm^3
• 极化性: 53.754658 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.43
• LOG S: -1.62
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 8