8-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 529422
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)CCc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCc1ccccc1)CCN(CC2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H28N2O3/c26-21(20-15-18-6-7-19(20)14-18)24-12-9-23(10-13-24)16-25(22(27)28-23)11-8-17-4-2-1-3-5-17/h1-7,18-20H,8-16H2/t18-,19+,20-/m1/s1
• InChIKey: ZMAHLKXJDUQXPQ-HSALFYBXSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4727554
• LogD (pH = 7.4): 2.4727576
• Log P: 2.4727576
• 摩尔折射率: 107.9062 cm^3
• 极化性: 41.588367 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4