2-{2-oxo-8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 447630
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O5/c23-16(24)11-22-12-19(27-18(22)26)5-7-21(8-6-19)17(25)15-9-13-3-1-2-4-14(13)10-20-15/h1-4,15,20H,5-12H2,(H,23,24)/t15-/m1/s1
• InChIKey: XWSZTIWMFDPUMB-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {2-oxo-8-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {2-oxo-8-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2312882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4672074
• LogD (pH = 7.4): -2.5709527
• Log P: -2.4692543
• 摩尔折射率: 95.4122 cm^3
• 极化性: 37.306004 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.78
• LOG S: -2.59
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3