(3S,7S)-5-[2-(morpholin-4-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 724890
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: [C@@]12(CN(C(=O)CN3CCOCC3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C19H24N2O5/c22-17(11-20-5-7-25-8-6-20)21-10-15-12-26-16-4-2-1-3-14(16)9-19(15,13-21)18(23)24/h1-4,15H,5-13H2,(H,23,24)/t15-,19+/m0/s1
• InChIKey: CDMMSJXWWCHJKT-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(morpholin-4-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[2-(morpholin-4-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(morpholin-4-ylacetyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6067345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7474003
• LogD (pH = 7.4): -2.8843808
• Log P: -1.6531447
• 摩尔折射率: 94.0901 cm^3
• 极化性: 36.75001 Å^3
• 极化表面积: 79.31 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: 1.59
• LOG S: -3.19
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3