(2R,6R)-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 573768
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1CCN(CCC1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-21-7-4-8-22(10-9-21)12-18(24)23-11-16-15-5-2-3-6-17(15)27-14-20(16,13-23)19(25)26/h2-3,5-6,16H,4,7-14H2,1H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: UQAPBVHRBIMNFP-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5502217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6187444
• LogD (pH = 7.4): -2.6138754
• Log P: -2.602238
• 摩尔折射率: 101.2749 cm^3
• 极化性: 39.392815 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.45
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3