(2R,6R)-4-{[cyclohexyl(methyl)carbamoyl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 523803
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC(=O)N(C1CCCCC1)C)C(=O)O
• Canonical SMILES: O=C(N(C1CCCCC1)C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-22(15-7-3-2-4-8-15)19(24)12-23-11-17-16-9-5-6-10-18(16)27-14-21(17,13-23)20(25)26/h5-6,9-10,15,17H,2-4,7-8,11-14H2,1H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: CIJDEXKNVZVSNS-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[cyclohexyl(methyl)carbamoyl]methyl}-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-{[cyclohexyl(methyl)carbamoyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-{2-[cyclohexyl(methyl)amino]-2-oxoethyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.135017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6960011
• LogD (pH = 7.4): -0.75768423
• Log P: -0.6968617
• 摩尔折射率: 101.3736 cm^3
• 极化性: 39.70053 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4