8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-{2-[cyclohexyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 318485
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H37N3O3/c1-25(20-5-3-2-4-6-20)13-14-27-17-24(30-23(27)29)9-11-26(12-10-24)22(28)21-16-18-7-8-19(21)15-18/h7-8,18-21H,2-6,9-17H2,1H3/t18-,19+,21+/m1/s1
• InChIKey: MKPSHSSFGARVRN-DYXWJJEUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0968962
• LogD (pH = 7.4): 0.21936603
• Log P: 2.2775383
• 摩尔折射率: 117.5719 cm^3
• 极化性: 45.687634 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5