[(2S,6S)-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 480941
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C21H30N2O4/c1-26-11-10-22-8-6-16(7-9-22)20(25)23-12-18-17-4-2-3-5-19(17)27-15-21(18,13-23)14-24/h2-5,16,18,24H,6-15H2,1H3/t18-,21-/m1/s1
• InChIKey: IGDMBJYAXSAUPE-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7187226
• LogD (pH = 7.4): -1.012115
• Log P: 0.30362555
• 摩尔折射率: 103.7577 cm^3
• 极化性: 40.495056 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.08
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5